(Z,3S,13R)-3,17-diethyl-13,15-dimethylnonadec-15-en-1-amine;ethane;(5S)-5-methyldecanal

C42H91NO — CID 143485357

IUPAC(Z,3S,13R)-3,17-diethyl-13,15-dimethylnonadec-15-en-1-amine;ethane;(5S)-5-methyldecanal
SMILESCC.CC.CC.CCC(/C=C(/C)C[C@H](C)CCCCCCCCC[C@H](CC)CCN)CC.CCCCC[C@H](C)CCCC=O
InChIInChI=1S/C25H51N.C11H22O.3C2H6/c1-6-24(7-2)21-23(5)20-22(4)16-14-12-10-9-11-13-15-17-25(8-3)18-19-26;1-3-4-5-8-11(2)9-6-7-10-12;3*1-2/h21-22,24-25H,6-20,26H2,1-5H3;10-11H,3-9H2,1-2H3;3*1-2H3/b23-21-;;;;/t22-,25+;11-;;;/m10.../s1
InChIKeyZYYXEQBEYPKRGQ-UMJWWIQPSA-N
MW626.20 g/mol
LogP14.93
Rot. Bonds26

About (Z,3S,13R)-3,17-diethyl-13,15-dimethylnonadec-15-en-1-amine;ethane;(5S)-5-methyldecanal

(Z,3S,13R)-3,17-diethyl-13,15-dimethylnonadec-15-en-1-amine;ethane;(5S)-5-methyldecanal (PubChem CID 143485357) has the molecular formula C42H91NO and a molecular weight of 626.20 g/mol. Its IUPAC name is (Z,3S,13R)-3,17-diethyl-13,15-dimethylnonadec-15-en-1-amine;ethane;(5S)-5-methyldecanal.

Molecular Properties

Compound Name(Z,3S,13R)-3,17-diethyl-13,15-dimethylnonadec-15-en-1-amine;ethane;(5S)-5-methyldecanal
PubChem CID143485357
Molecular FormulaC42H91NO
Molecular Weight626.20 g/mol
Exact Mass625.71
IUPAC Name(Z,3S,13R)-3,17-diethyl-13,15-dimethylnonadec-15-en-1-amine;ethane;(5S)-5-methyldecanal
SMILESCC.CC.CC.CCC(/C=C(/C)C[C@H](C)CCCCCCCCC[C@H](CC)CCN)CC.CCCCC[C@H](C)CCCC=O
InChIInChI=1S/C25H51N.C11H22O.3C2H6/c1-6-24(7-2)21-23(5)20-22(4)16-14-12-10-9-11-13-15-17-25(8-3)18-19-26;1-3-4-5-8-11(2)9-6-7-10-12;3*1-2/h21-22,24-25H,6-20,26H2,1-5H3;10-11H,3-9H2,1-2H3;3*1-2H3/b23-21-;;;;/t22-,25+;11-;;;/m10.../s1
InChIKeyZYYXEQBEYPKRGQ-UMJWWIQPSA-N
XLogP14.93
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.20
LogP ≤ 514.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,3S,13R)-3,17-diethyl-13,15-dimethylnonadec-15-en-1-amine;ethane;(5S)-5-methyldecanal?
The IUPAC name of (Z,3S,13R)-3,17-diethyl-13,15-dimethylnonadec-15-en-1-amine;ethane;(5S)-5-methyldecanal (CID 143485357) is (Z,3S,13R)-3,17-diethyl-13,15-dimethylnonadec-15-en-1-amine;ethane;(5S)-5-methyldecanal.
What is the SMILES notation for (Z,3S,13R)-3,17-diethyl-13,15-dimethylnonadec-15-en-1-amine;ethane;(5S)-5-methyldecanal?
The canonical SMILES for (Z,3S,13R)-3,17-diethyl-13,15-dimethylnonadec-15-en-1-amine;ethane;(5S)-5-methyldecanal is CC.CC.CC.CCC(/C=C(/C)C[C@H](C)CCCCCCCCC[C@H](CC)CCN)CC.CCCCC[C@H](C)CCCC=O.
What is the InChIKey of (Z,3S,13R)-3,17-diethyl-13,15-dimethylnonadec-15-en-1-amine;ethane;(5S)-5-methyldecanal?
The InChIKey is ZYYXEQBEYPKRGQ-UMJWWIQPSA-N. The full InChI is InChI=1S/C25H51N.C11H22O.3C2H6/c1-6-24(7-2)21-23(5)20-22(4)16-14-12-10-9-11-13-15-17-25(8-3)18-19-26;1-3-4-5-8-11(2)9-6-7-10-12;3*1-2/h21-22,24-25H,6-20,26H2,1-5H3;10-11H,3-9H2,1-2H3;3*1-2H3/b23-21-;;;;/t22-,25+;11-;;;/m10.../s1.
What are the key properties of (Z,3S,13R)-3,17-diethyl-13,15-dimethylnonadec-15-en-1-amine;ethane;(5S)-5-methyldecanal?
(Z,3S,13R)-3,17-diethyl-13,15-dimethylnonadec-15-en-1-amine;ethane;(5S)-5-methyldecanal has a molecular weight of 626.20 g/mol, XLogP of 14.93, 26 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S,13R)-3,17-diethyl-13,15-dimethylnonadec-15-en-1-amine;ethane;(5S)-5-methyldecanal is sourced from PubChem (CID 143485357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).