(9Z,12Z)-N-[1-(decylamino)-3-ethyl-1-oxoheptan-2-yl]-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide

C42H81N3O2 — CID 170098660

IUPAC(9Z,12Z)-N-[1-(decylamino)-3-ethyl-1-oxoheptan-2-yl]-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N(CCCN(C)C)C(C(=O)NCCCCCCCCCC)C(CC)CCCC
InChIInChI=1S/C42H81N3O2/c1-7-11-14-16-18-20-21-22-23-24-25-26-27-29-31-35-40(46)45(38-33-37-44(5)6)41(39(10-4)34-13-9-3)42(47)43-36-32-30-28-19-17-15-12-8-2/h18,20,22-23,39,41H,7-17,19,21,24-38H2,1-6H3,(H,43,47)/b20-18-,23-22-
InChIKeyMSZYFKRRZYKPRB-AKXWPXBYSA-N
MW660.13 g/mol
LogP11.42
Rot. Bonds34

About (9Z,12Z)-N-[1-(decylamino)-3-ethyl-1-oxoheptan-2-yl]-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide

(9Z,12Z)-N-[1-(decylamino)-3-ethyl-1-oxoheptan-2-yl]-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide (PubChem CID 170098660) has the molecular formula C42H81N3O2 and a molecular weight of 660.13 g/mol. Its IUPAC name is (9Z,12Z)-N-[1-(decylamino)-3-ethyl-1-oxoheptan-2-yl]-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide.

Molecular Properties

Compound Name(9Z,12Z)-N-[1-(decylamino)-3-ethyl-1-oxoheptan-2-yl]-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide
PubChem CID170098660
Molecular FormulaC42H81N3O2
Molecular Weight660.13 g/mol
Exact Mass659.63
IUPAC Name(9Z,12Z)-N-[1-(decylamino)-3-ethyl-1-oxoheptan-2-yl]-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N(CCCN(C)C)C(C(=O)NCCCCCCCCCC)C(CC)CCCC
InChIInChI=1S/C42H81N3O2/c1-7-11-14-16-18-20-21-22-23-24-25-26-27-29-31-35-40(46)45(38-33-37-44(5)6)41(39(10-4)34-13-9-3)42(47)43-36-32-30-28-19-17-15-12-8-2/h18,20,22-23,39,41H,7-17,19,21,24-38H2,1-6H3,(H,43,47)/b20-18-,23-22-
InChIKeyMSZYFKRRZYKPRB-AKXWPXBYSA-N
XLogP11.42
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.13
LogP ≤ 511.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (9Z,12Z)-N-[1-(decylamino)-3-ethyl-1-oxoheptan-2-yl]-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide?
The IUPAC name of (9Z,12Z)-N-[1-(decylamino)-3-ethyl-1-oxoheptan-2-yl]-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide (CID 170098660) is (9Z,12Z)-N-[1-(decylamino)-3-ethyl-1-oxoheptan-2-yl]-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide.
What is the SMILES notation for (9Z,12Z)-N-[1-(decylamino)-3-ethyl-1-oxoheptan-2-yl]-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide?
The canonical SMILES for (9Z,12Z)-N-[1-(decylamino)-3-ethyl-1-oxoheptan-2-yl]-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide is CCCCC/C=C\C/C=C\CCCCCCCC(=O)N(CCCN(C)C)C(C(=O)NCCCCCCCCCC)C(CC)CCCC.
What is the InChIKey of (9Z,12Z)-N-[1-(decylamino)-3-ethyl-1-oxoheptan-2-yl]-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide?
The InChIKey is MSZYFKRRZYKPRB-AKXWPXBYSA-N. The full InChI is InChI=1S/C42H81N3O2/c1-7-11-14-16-18-20-21-22-23-24-25-26-27-29-31-35-40(46)45(38-33-37-44(5)6)41(39(10-4)34-13-9-3)42(47)43-36-32-30-28-19-17-15-12-8-2/h18,20,22-23,39,41H,7-17,19,21,24-38H2,1-6H3,(H,43,47)/b20-18-,23-22-.
What are the key properties of (9Z,12Z)-N-[1-(decylamino)-3-ethyl-1-oxoheptan-2-yl]-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide?
(9Z,12Z)-N-[1-(decylamino)-3-ethyl-1-oxoheptan-2-yl]-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide has a molecular weight of 660.13 g/mol, XLogP of 11.42, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-N-[1-(decylamino)-3-ethyl-1-oxoheptan-2-yl]-N-[3-(dimethylamino)propyl]octadeca-9,12-dienamide is sourced from PubChem (CID 170098660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).