5-N-[1-[[(Z,7S)-2,2-dimethyl-4,8-dimethylidenehexadec-13-en-7-yl]amino]ethenyl]-8,8-dimethyl-6-methylidenenonane-1,5-diamine;ethane

C36H69N3 — CID 176994715

IUPAC5-N-[1-[[(Z,7S)-2,2-dimethyl-4,8-dimethylidenehexadec-13-en-7-yl]amino]ethenyl]-8,8-dimethyl-6-methylidenenonane-1,5-diamine;ethane
SMILESC=C(CC[C@H](NC(=C)NC(CCCCN)C(=C)CC(C)(C)C)C(=C)CCCC/C=C\CC)CC(C)(C)C.CC
InChIInChI=1S/C34H63N3.C2H6/c1-12-13-14-15-16-17-20-28(3)32(23-22-27(2)25-33(6,7)8)37-30(5)36-31(21-18-19-24-35)29(4)26-34(9,10)11;1-2/h13-14,31-32,36-37H,2-5,12,15-26,35H2,1,6-11H3;1-2H3/b14-13-;/t31?,32-;/m0./s1
InChIKeyKCTMSSNUOBKDOV-KBVOTDFLSA-N
MW543.97 g/mol
LogP10.38
Rot. Bonds21

About 5-N-[1-[[(Z,7S)-2,2-dimethyl-4,8-dimethylidenehexadec-13-en-7-yl]amino]ethenyl]-8,8-dimethyl-6-methylidenenonane-1,5-diamine;ethane

5-N-[1-[[(Z,7S)-2,2-dimethyl-4,8-dimethylidenehexadec-13-en-7-yl]amino]ethenyl]-8,8-dimethyl-6-methylidenenonane-1,5-diamine;ethane (PubChem CID 176994715) has the molecular formula C36H69N3 and a molecular weight of 543.97 g/mol. Its IUPAC name is 5-N-[1-[[(Z,7S)-2,2-dimethyl-4,8-dimethylidenehexadec-13-en-7-yl]amino]ethenyl]-8,8-dimethyl-6-methylidenenonane-1,5-diamine;ethane.

Molecular Properties

Compound Name5-N-[1-[[(Z,7S)-2,2-dimethyl-4,8-dimethylidenehexadec-13-en-7-yl]amino]ethenyl]-8,8-dimethyl-6-methylidenenonane-1,5-diamine;ethane
PubChem CID176994715
Molecular FormulaC36H69N3
Molecular Weight543.97 g/mol
Exact Mass543.55
IUPAC Name5-N-[1-[[(Z,7S)-2,2-dimethyl-4,8-dimethylidenehexadec-13-en-7-yl]amino]ethenyl]-8,8-dimethyl-6-methylidenenonane-1,5-diamine;ethane
SMILESC=C(CC[C@H](NC(=C)NC(CCCCN)C(=C)CC(C)(C)C)C(=C)CCCC/C=C\CC)CC(C)(C)C.CC
InChIInChI=1S/C34H63N3.C2H6/c1-12-13-14-15-16-17-20-28(3)32(23-22-27(2)25-33(6,7)8)37-30(5)36-31(21-18-19-24-35)29(4)26-34(9,10)11;1-2/h13-14,31-32,36-37H,2-5,12,15-26,35H2,1,6-11H3;1-2H3/b14-13-;/t31?,32-;/m0./s1
InChIKeyKCTMSSNUOBKDOV-KBVOTDFLSA-N
XLogP10.38
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.97
LogP ≤ 510.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-N-[1-[[(Z,7S)-2,2-dimethyl-4,8-dimethylidenehexadec-13-en-7-yl]amino]ethenyl]-8,8-dimethyl-6-methylidenenonane-1,5-diamine;ethane with MolForge

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Related Compounds

5-tert-butyl-N,2-dimethyl-4-methylidene-N-(2,2,6,6,7-pentamethyloct-7-en-4-yl)-2,3,5,8-tetrahydro-1H-azocin-8-amine
CID 91389775
7-N-(1-amino-2-methylpropyl)-6-ethylidene-1-N,8-dimethyl-2-methylideneundec-9-ene-1,7-diamine
CID 123959167
1-N'-(1-cyclohexyl-2-methylprop-2-enyl)-1-N-(2-methylcyclohepta-1,5-dien-1-yl)ethene-1,1-diamine;ethane
CID 143358262
(E)-1-N,5,5-trimethyl-6-N-(methylaminomethyl)-2-[(2Z)-penta-2,4-dienyl]oct-1-ene-1,6-diamine
CID 146292359
7,7,10,10-tetramethyl-N-prop-1-enylundec-3-en-5-amine
CID 174316896
(4S)-4-N-[1-(2,4-dimethylpent-1-en-3-ylamino)ethenyl]-7,7-dimethyl-1-N-[1-(methylamino)ethenyl]-5-methylideneoctane-1,4-diamine
CID 142182261
1-N-(2,2-dimethyl-6-methylidenedecan-3-yl)-1-N'-[2-methyl-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine
CID 143355947
1-N-(2,2-dimethylpentan-3-yl)-1-N'-[1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine
CID 143356241
1-N'-[1-[(4Z,6Z)-3,8-dimethylcyclonona-4,6-dien-1-yl]but-3-enyl]-1-N-(2,2-dimethylhexan-3-yl)ethene-1,1-diamine
CID 143357455
1-N-(2,5-dimethyl-6-methylideneoctan-3-yl)-1-N'-(2,5,5-trimethylhept-1-en-4-yl)ethene-1,1-diamine
CID 143358144
1-N'-(1-cyclohexyl-2-methylprop-2-enyl)-1-N-(2-methylcyclohepta-1,5-dien-1-yl)ethene-1,1-diamine
CID 143358263
1-N-(2,2,6-trimethylhept-6-en-3-yl)-1-N'-(2,4,4-trimethylpent-1-en-3-yl)ethene-1,1-diamine
CID 143359233

Frequently Asked Questions

What is the IUPAC name of 5-N-[1-[[(Z,7S)-2,2-dimethyl-4,8-dimethylidenehexadec-13-en-7-yl]amino]ethenyl]-8,8-dimethyl-6-methylidenenonane-1,5-diamine;ethane?
The IUPAC name of 5-N-[1-[[(Z,7S)-2,2-dimethyl-4,8-dimethylidenehexadec-13-en-7-yl]amino]ethenyl]-8,8-dimethyl-6-methylidenenonane-1,5-diamine;ethane (CID 176994715) is 5-N-[1-[[(Z,7S)-2,2-dimethyl-4,8-dimethylidenehexadec-13-en-7-yl]amino]ethenyl]-8,8-dimethyl-6-methylidenenonane-1,5-diamine;ethane.
What is the SMILES notation for 5-N-[1-[[(Z,7S)-2,2-dimethyl-4,8-dimethylidenehexadec-13-en-7-yl]amino]ethenyl]-8,8-dimethyl-6-methylidenenonane-1,5-diamine;ethane?
The canonical SMILES for 5-N-[1-[[(Z,7S)-2,2-dimethyl-4,8-dimethylidenehexadec-13-en-7-yl]amino]ethenyl]-8,8-dimethyl-6-methylidenenonane-1,5-diamine;ethane is C=C(CC[C@H](NC(=C)NC(CCCCN)C(=C)CC(C)(C)C)C(=C)CCCC/C=C\CC)CC(C)(C)C.CC.
What is the InChIKey of 5-N-[1-[[(Z,7S)-2,2-dimethyl-4,8-dimethylidenehexadec-13-en-7-yl]amino]ethenyl]-8,8-dimethyl-6-methylidenenonane-1,5-diamine;ethane?
The InChIKey is KCTMSSNUOBKDOV-KBVOTDFLSA-N. The full InChI is InChI=1S/C34H63N3.C2H6/c1-12-13-14-15-16-17-20-28(3)32(23-22-27(2)25-33(6,7)8)37-30(5)36-31(21-18-19-24-35)29(4)26-34(9,10)11;1-2/h13-14,31-32,36-37H,2-5,12,15-26,35H2,1,6-11H3;1-2H3/b14-13-;/t31?,32-;/m0./s1.
What are the key properties of 5-N-[1-[[(Z,7S)-2,2-dimethyl-4,8-dimethylidenehexadec-13-en-7-yl]amino]ethenyl]-8,8-dimethyl-6-methylidenenonane-1,5-diamine;ethane?
5-N-[1-[[(Z,7S)-2,2-dimethyl-4,8-dimethylidenehexadec-13-en-7-yl]amino]ethenyl]-8,8-dimethyl-6-methylidenenonane-1,5-diamine;ethane has a molecular weight of 543.97 g/mol, XLogP of 10.38, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[1-[[(Z,7S)-2,2-dimethyl-4,8-dimethylidenehexadec-13-en-7-yl]amino]ethenyl]-8,8-dimethyl-6-methylidenenonane-1,5-diamine;ethane is sourced from PubChem (CID 176994715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).