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Record Information
Version	2.0
Creation Date	2015-09-08 17:48:58 -0600
Update Date	2015-09-08 17:48:58 -0600
Secondary Accession Numbers	ECMDB24075
Identification
Name:	N1,N12-Diacetylspermine
Description
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0x6e58e350> Close
Synonyms:	Value Source DASpm ChEBI N',n''-diacetylspermine MeSH, HMDB Diacetylspermine MeSH, HMDB N1,N12-Diacetylspermine ChEBI
Chemical Formula:	C14H30N4O2
Weight:	Average: 286.4136 Monoisotopic: 286.236876224
InChI Key:	NPDTUDWGJMBVEP-UHFFFAOYSA-N
InChI:	InChI=1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)
CAS number:	Not Available
IUPAC Name:	N-[3-({4-[(3-acetamidopropyl)amino]butyl}amino)propyl]acetamide
Traditional IUPAC Name:	N(1),N(12)-diacetylspermine
SMILES:	CC(=O)NCCCNCCCCNCCCNC(C)=O
Chemical Taxonomy
Description	belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).
Kingdom	Organic compounds
Super Class	Organic acids and derivatives
Class	Carboximidic acids and derivatives
Sub Class	Carboximidic acids
Direct Parent	Carboximidic acids
Alternative Parents	Propargyl-type 1,3-dipolar organic compounds Dialkylamines Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
Substituents	Organic 1,3-dipolar compound Propargyl-type 1,3-dipolar organic compound Secondary amine Secondary aliphatic amine Carboximidic acid Organic nitrogen compound Organic oxygen compound Organopnictogen compound Hydrocarbon derivative Organooxygen compound Organonitrogen compound Amine Aliphatic acyclic compound
Molecular Framework	Aliphatic acyclic compounds
External Descriptors	acetylspermine (CHEBI:28101 )
Physical Properties
State:	Not Available
Charge:	2
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 0.11 g/L ALOGPS logP -0.18 ALOGPS logP -1.8 ChemAxon logS -3.4 ALOGPS pKa (Strongest Acidic) 15.99 ChemAxon pKa (Strongest Basic) 10.78 ChemAxon Physiological Charge 2 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 4 ChemAxon Polar Surface Area 82.26 Ų ChemAxon Rotatable Bond Count 13 ChemAxon Refractivity 81.45 m³·mol⁻¹ ChemAxon Polarizability 35.39 ų ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive splash10-004l-4920000000-84c179f5f61cc75a6d58 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-000j-1290000000-204fd298d8648eb559fa View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0ufs-5980000000-6a3574952b41f068c5f8 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0596-8900000000-64c9b2e7b01bf25fd8be View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-000i-1090000000-59a2a54cb8b30d5401e7 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-052u-4190000000-a343244608f9fef3983c View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0a4l-9000000000-a6138905f79c3078381e View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-000i-0090000000-6caeb5b4787361992990 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-052u-1090000000-dbc8a2e936f1f9f9a108 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-052f-9300000000-8fba59d5dec71d28e690 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0079-0590000000-c1446e47bdafc61b1a2e View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0uy1-0490000000-07ac0154a9c372d1e40e View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0udi-5900000000-1fb6059d75a9d36f7352 View in MoNA 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 28101 HMDB ID HMDB0002172 Pubchem Compound ID 132680 Kegg ID C03413 ChemSpider ID 117134 Wikipedia ID Not Available BioCyc ID Not Available