(12Z,15Z)-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine

C41H77N — CID 139600217

IUPAC(12Z,15Z)-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CN(C)C
InChIInChI=1S/C41H77N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(40-42(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyBCWODVXXWLXDOB-KWXKLSQISA-N
MW584.07 g/mol
LogP13.96
Rot. Bonds33

About (12Z,15Z)-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine

(12Z,15Z)-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine (PubChem CID 139600217) has the molecular formula C41H77N and a molecular weight of 584.07 g/mol. Its IUPAC name is (12Z,15Z)-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine.

Molecular Properties

Compound Name(12Z,15Z)-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine
PubChem CID139600217
Molecular FormulaC41H77N
Molecular Weight584.07 g/mol
Exact Mass583.61
IUPAC Name(12Z,15Z)-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CN(C)C
InChIInChI=1S/C41H77N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(40-42(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyBCWODVXXWLXDOB-KWXKLSQISA-N
XLogP13.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.07
LogP ≤ 513.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (12Z,15Z)-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine with MolForge

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Launch Full Analysis

Related Compounds

Oleyldimethylamine
CID 5357010
13-Docosen-1-amine, N,N-dimethyl-, (13Z)-
CID 87068691
(9Z)-N-Methyl-N-(9Z)-9-octadecenyl-9-octadecen-1-amine
CID 15706419
Trimethyl(octadec-9-enyl)azanium
CID 82639
1-cyclohex-3-en-1-yl-N,N-dimethylmethanamine
CID 200462
N,N-dimethyloctadeca-9,12-dien-1-amine
CID 40766
9-Octadecen-1-aminium, N,N-dimethyl-N-(9Z)-9-octadecenyl-, (9Z)-
CID 81633
Trimethyl(octadeca-9,12-dienyl)azanium
CID 54186861
Dioleylpropyl trimethylammonium chloride
CID 129829602
N,N-dimethyloctadec-9-en-1-amine
CID 40768
(E)-N,N-dimethyloctadec-9-en-1-amine
CID 5973083
trimethyl-[(E)-octadec-9-enyl]azanium
CID 6436371

Frequently Asked Questions

What is the IUPAC name of (12Z,15Z)-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine?
The IUPAC name of (12Z,15Z)-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine (CID 139600217) is (12Z,15Z)-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine.
What is the SMILES notation for (12Z,15Z)-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine?
The canonical SMILES for (12Z,15Z)-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CN(C)C.
What is the InChIKey of (12Z,15Z)-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine?
The InChIKey is BCWODVXXWLXDOB-KWXKLSQISA-N. The full InChI is InChI=1S/C41H77N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(40-42(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of (12Z,15Z)-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine?
(12Z,15Z)-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine has a molecular weight of 584.07 g/mol, XLogP of 13.96, 33 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z,15Z)-N,N-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-amine is sourced from PubChem (CID 139600217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).