2-heptatriaconta-9,28-dien-19-ylimino-N,N-dimethylpropan-1-amine

C42H82N2 — CID 123183379

IUPAC2-heptatriaconta-9,28-dien-19-ylimino-N,N-dimethylpropan-1-amine
SMILESCCCCCCCCC=CCCCCCCCCC(CCCCCCCCC=CCCCCCCCC)/N=C(\C)CN(C)C
InChIInChI=1S/C42H82N2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42(43-41(3)40-44(4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-40H2,1-5H3/b22-20?,23-21?,43-41+
InChIKeyVMLIPMCMSDLOHD-RFRFSNIWSA-N
MW615.13 g/mol
LogP14.23
Rot. Bonds35

About 2-heptatriaconta-9,28-dien-19-ylimino-N,N-dimethylpropan-1-amine

2-heptatriaconta-9,28-dien-19-ylimino-N,N-dimethylpropan-1-amine (PubChem CID 123183379) has the molecular formula C42H82N2 and a molecular weight of 615.13 g/mol. Its IUPAC name is 2-heptatriaconta-9,28-dien-19-ylimino-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name2-heptatriaconta-9,28-dien-19-ylimino-N,N-dimethylpropan-1-amine
PubChem CID123183379
Molecular FormulaC42H82N2
Molecular Weight615.13 g/mol
Exact Mass614.65
IUPAC Name2-heptatriaconta-9,28-dien-19-ylimino-N,N-dimethylpropan-1-amine
SMILESCCCCCCCCC=CCCCCCCCCC(CCCCCCCCC=CCCCCCCCC)/N=C(\C)CN(C)C
InChIInChI=1S/C42H82N2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42(43-41(3)40-44(4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-40H2,1-5H3/b22-20?,23-21?,43-41+
InChIKeyVMLIPMCMSDLOHD-RFRFSNIWSA-N
XLogP14.23
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.13
LogP ≤ 514.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-heptatriaconta-9,28-dien-19-ylimino-N,N-dimethylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(5Z)-cycloundec-5-en-1-yl]-1,5-diazacycloundec-5-ene
CID 66608808
N,N-dimethylpentadec-9-en-6-amine
CID 170848022
N,N-dimethylpentadec-10-en-6-amine
CID 170848023
N,N-dimethyltricos-13-en-10-amine
CID 170848024
N,N-dimethyltricos-14-en-10-amine
CID 170848025
(20Z,23Z)-N,N-dimethylnonacosa-20,23-dien-10-amine
CID 56944053
(17Z,20Z)-N,N-dimethylhexacosa-17,20-dien-9-amine
CID 56944054
(16Z,19Z)-N,N-dimethylpentacosa-16,19-dien-8-amine
CID 56944145
(13Z,16Z)-N,N-dimethyldocosa-13,16-dien-5-amine
CID 56944146
(12Z,15Z)-N,N-dimethylhenicosa-12,15-dien-4-amine
CID 56944147
(14Z,17Z)-N,N-dimethyltricosa-14,17-dien-6-amine
CID 56944148
(15Z,18Z)-N,N-dimethyltetracosa-15,18-dien-7-amine
CID 56944149

Frequently Asked Questions

What is the IUPAC name of 2-heptatriaconta-9,28-dien-19-ylimino-N,N-dimethylpropan-1-amine?
The IUPAC name of 2-heptatriaconta-9,28-dien-19-ylimino-N,N-dimethylpropan-1-amine (CID 123183379) is 2-heptatriaconta-9,28-dien-19-ylimino-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 2-heptatriaconta-9,28-dien-19-ylimino-N,N-dimethylpropan-1-amine?
The canonical SMILES for 2-heptatriaconta-9,28-dien-19-ylimino-N,N-dimethylpropan-1-amine is CCCCCCCCC=CCCCCCCCCC(CCCCCCCCC=CCCCCCCCC)/N=C(\C)CN(C)C.
What is the InChIKey of 2-heptatriaconta-9,28-dien-19-ylimino-N,N-dimethylpropan-1-amine?
The InChIKey is VMLIPMCMSDLOHD-RFRFSNIWSA-N. The full InChI is InChI=1S/C42H82N2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42(43-41(3)40-44(4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-40H2,1-5H3/b22-20?,23-21?,43-41+.
What are the key properties of 2-heptatriaconta-9,28-dien-19-ylimino-N,N-dimethylpropan-1-amine?
2-heptatriaconta-9,28-dien-19-ylimino-N,N-dimethylpropan-1-amine has a molecular weight of 615.13 g/mol, XLogP of 14.23, 35 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptatriaconta-9,28-dien-19-ylimino-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 123183379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).