4-heptatriaconta-6,9,28,31-tetraen-19-ylimino-N,N-dimethylcyclohexan-1-amine

C45H82N2 — CID 123683987

IUPAC4-heptatriaconta-6,9,28,31-tetraen-19-ylimino-N,N-dimethylcyclohexan-1-amine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)N=C1CCC(N(C)C)CC1
InChIInChI=1S/C45H82N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(46-44-39-41-45(42-40-44)47(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43,45H,5-12,17-18,23-42H2,1-4H3/b15-13?,16-14?,21-19?,22-20?,46-44-
InChIKeyHEVCEJHJUSERRA-OASUQAQUSA-N
MW651.16 g/mol
LogP14.71
Rot. Bonds32

About 4-heptatriaconta-6,9,28,31-tetraen-19-ylimino-N,N-dimethylcyclohexan-1-amine

4-heptatriaconta-6,9,28,31-tetraen-19-ylimino-N,N-dimethylcyclohexan-1-amine (PubChem CID 123683987) has the molecular formula C45H82N2 and a molecular weight of 651.16 g/mol. Its IUPAC name is 4-heptatriaconta-6,9,28,31-tetraen-19-ylimino-N,N-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Name4-heptatriaconta-6,9,28,31-tetraen-19-ylimino-N,N-dimethylcyclohexan-1-amine
PubChem CID123683987
Molecular FormulaC45H82N2
Molecular Weight651.16 g/mol
Exact Mass650.65
IUPAC Name4-heptatriaconta-6,9,28,31-tetraen-19-ylimino-N,N-dimethylcyclohexan-1-amine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)N=C1CCC(N(C)C)CC1
InChIInChI=1S/C45H82N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(46-44-39-41-45(42-40-44)47(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43,45H,5-12,17-18,23-42H2,1-4H3/b15-13?,16-14?,21-19?,22-20?,46-44-
InChIKeyHEVCEJHJUSERRA-OASUQAQUSA-N
XLogP14.71
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.16
LogP ≤ 514.71
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-heptatriaconta-6,9,28,31-tetraen-19-ylimino-N,N-dimethylcyclohexan-1-amine?
The IUPAC name of 4-heptatriaconta-6,9,28,31-tetraen-19-ylimino-N,N-dimethylcyclohexan-1-amine (CID 123683987) is 4-heptatriaconta-6,9,28,31-tetraen-19-ylimino-N,N-dimethylcyclohexan-1-amine.
What is the SMILES notation for 4-heptatriaconta-6,9,28,31-tetraen-19-ylimino-N,N-dimethylcyclohexan-1-amine?
The canonical SMILES for 4-heptatriaconta-6,9,28,31-tetraen-19-ylimino-N,N-dimethylcyclohexan-1-amine is CCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)N=C1CCC(N(C)C)CC1.
What is the InChIKey of 4-heptatriaconta-6,9,28,31-tetraen-19-ylimino-N,N-dimethylcyclohexan-1-amine?
The InChIKey is HEVCEJHJUSERRA-OASUQAQUSA-N. The full InChI is InChI=1S/C45H82N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(46-44-39-41-45(42-40-44)47(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43,45H,5-12,17-18,23-42H2,1-4H3/b15-13?,16-14?,21-19?,22-20?,46-44-.
What are the key properties of 4-heptatriaconta-6,9,28,31-tetraen-19-ylimino-N,N-dimethylcyclohexan-1-amine?
4-heptatriaconta-6,9,28,31-tetraen-19-ylimino-N,N-dimethylcyclohexan-1-amine has a molecular weight of 651.16 g/mol, XLogP of 14.71, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptatriaconta-6,9,28,31-tetraen-19-ylimino-N,N-dimethylcyclohexan-1-amine is sourced from PubChem (CID 123683987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).