3-(17-methyloctadeca-1,17-dien-2-ylamino)-6-[(5,7,7-trimethyl-6-methylideneoctyl)amino]hepta-1,6-dien-2-ol

C38H70N2O — CID 153337461

IUPAC3-(17-methyloctadeca-1,17-dien-2-ylamino)-6-[(5,7,7-trimethyl-6-methylideneoctyl)amino]hepta-1,6-dien-2-ol
SMILESC=C(C)CCCCCCCCCCCCCCC(=C)NC(CCC(=C)NCCCCC(C)C(=C)C(C)(C)C)C(=C)O
InChIInChI=1S/C38H70N2O/c1-31(2)25-21-19-17-15-13-11-12-14-16-18-20-22-27-34(5)40-37(36(7)41)29-28-33(4)39-30-24-23-26-32(3)35(6)38(8,9)10/h32,37,39-41H,1,4-7,11-30H2,2-3,8-10H3
InChIKeyNVYUFLMTXZIBGF-UHFFFAOYSA-N
MW570.99 g/mol
LogP11.86
Rot. Bonds28

About 3-(17-methyloctadeca-1,17-dien-2-ylamino)-6-[(5,7,7-trimethyl-6-methylideneoctyl)amino]hepta-1,6-dien-2-ol

3-(17-methyloctadeca-1,17-dien-2-ylamino)-6-[(5,7,7-trimethyl-6-methylideneoctyl)amino]hepta-1,6-dien-2-ol (PubChem CID 153337461) has the molecular formula C38H70N2O and a molecular weight of 570.99 g/mol. Its IUPAC name is 3-(17-methyloctadeca-1,17-dien-2-ylamino)-6-[(5,7,7-trimethyl-6-methylideneoctyl)amino]hepta-1,6-dien-2-ol.

Molecular Properties

Compound Name3-(17-methyloctadeca-1,17-dien-2-ylamino)-6-[(5,7,7-trimethyl-6-methylideneoctyl)amino]hepta-1,6-dien-2-ol
PubChem CID153337461
Molecular FormulaC38H70N2O
Molecular Weight570.99 g/mol
Exact Mass570.55
IUPAC Name3-(17-methyloctadeca-1,17-dien-2-ylamino)-6-[(5,7,7-trimethyl-6-methylideneoctyl)amino]hepta-1,6-dien-2-ol
SMILESC=C(C)CCCCCCCCCCCCCCC(=C)NC(CCC(=C)NCCCCC(C)C(=C)C(C)(C)C)C(=C)O
InChIInChI=1S/C38H70N2O/c1-31(2)25-21-19-17-15-13-11-12-14-16-18-20-22-27-34(5)40-37(36(7)41)29-28-33(4)39-30-24-23-26-32(3)35(6)38(8,9)10/h32,37,39-41H,1,4-7,11-30H2,2-3,8-10H3
InChIKeyNVYUFLMTXZIBGF-UHFFFAOYSA-N
XLogP11.86
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.99
LogP ≤ 511.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(17-methyloctadeca-1,17-dien-2-ylamino)-6-[(5,7,7-trimethyl-6-methylideneoctyl)amino]hepta-1,6-dien-2-ol with MolForge

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Related Compounds

(3S)-7-(dec-1-en-2-ylamino)-3-methylheptan-2-one
CID 163498407
8-methyl-N-(5-methylhex-1-en-2-yl)nonan-1-amine
CID 167085291
14-methyl-N-(4-methylpentyl)pentadec-1-en-2-amine
CID 170250998
N-[5-(1-chloroethenyl)-8,10-dimethyl-7-methylideneundeca-1,10-dien-2-yl]-27-methyloctacos-27-en-1-amine
CID 174298014
N-(2,9-dimethyl-6-methylidenedeca-1,9-dien-3-yl)-19-methylicosa-1,19-dien-2-amine
CID 170094616
N-hept-1-en-2-yl-6-methylheptan-1-amine
CID 155148528
2,3,8-trimethylnona-1,8-diene
CID 155711646
N-hexyloct-1-en-2-amine
CID 169110016
5-(carboxymethylamino)-2-(18-methylnonadec-18-enoylamino)-5-oxopentanoic acid
CID 123970051
20-[(2-hydroxy-6-methylhepta-1,6-dien-3-yl)amino]-20-oxoicosanethioic S-acid
CID 164530635
ethane;6-methyl-1-N-tetracont-1-en-2-ylhept-6-ene-1,5-diamine
CID 162689305
N-(3,3-dimethylbut-1-en-2-yl)-8-methylnonan-1-amine
CID 166800769

Frequently Asked Questions

What is the IUPAC name of 3-(17-methyloctadeca-1,17-dien-2-ylamino)-6-[(5,7,7-trimethyl-6-methylideneoctyl)amino]hepta-1,6-dien-2-ol?
The IUPAC name of 3-(17-methyloctadeca-1,17-dien-2-ylamino)-6-[(5,7,7-trimethyl-6-methylideneoctyl)amino]hepta-1,6-dien-2-ol (CID 153337461) is 3-(17-methyloctadeca-1,17-dien-2-ylamino)-6-[(5,7,7-trimethyl-6-methylideneoctyl)amino]hepta-1,6-dien-2-ol.
What is the SMILES notation for 3-(17-methyloctadeca-1,17-dien-2-ylamino)-6-[(5,7,7-trimethyl-6-methylideneoctyl)amino]hepta-1,6-dien-2-ol?
The canonical SMILES for 3-(17-methyloctadeca-1,17-dien-2-ylamino)-6-[(5,7,7-trimethyl-6-methylideneoctyl)amino]hepta-1,6-dien-2-ol is C=C(C)CCCCCCCCCCCCCCC(=C)NC(CCC(=C)NCCCCC(C)C(=C)C(C)(C)C)C(=C)O.
What is the InChIKey of 3-(17-methyloctadeca-1,17-dien-2-ylamino)-6-[(5,7,7-trimethyl-6-methylideneoctyl)amino]hepta-1,6-dien-2-ol?
The InChIKey is NVYUFLMTXZIBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H70N2O/c1-31(2)25-21-19-17-15-13-11-12-14-16-18-20-22-27-34(5)40-37(36(7)41)29-28-33(4)39-30-24-23-26-32(3)35(6)38(8,9)10/h32,37,39-41H,1,4-7,11-30H2,2-3,8-10H3.
What are the key properties of 3-(17-methyloctadeca-1,17-dien-2-ylamino)-6-[(5,7,7-trimethyl-6-methylideneoctyl)amino]hepta-1,6-dien-2-ol?
3-(17-methyloctadeca-1,17-dien-2-ylamino)-6-[(5,7,7-trimethyl-6-methylideneoctyl)amino]hepta-1,6-dien-2-ol has a molecular weight of 570.99 g/mol, XLogP of 11.86, 28 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(17-methyloctadeca-1,17-dien-2-ylamino)-6-[(5,7,7-trimethyl-6-methylideneoctyl)amino]hepta-1,6-dien-2-ol is sourced from PubChem (CID 153337461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).