1-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-6-N,6-N-dimethylhexane-1,2,6-triamine

C45H87N3 — CID 86304988

About 1-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-6-N,6-N-dimethylhexane-1,2,6-triamine

1-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-6-N,6-N-dimethylhexane-1,2,6-triamine (PubChem CID 86304988) has the molecular formula C45H87N3 and a molecular weight of 670.21 g/mol. Its IUPAC name is 1-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-6-N,6-N-dimethylhexane-1,2,6-triamine.

Molecular Properties

• Compound Name: 1-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-6-N,6-N-dimethylhexane-1,2,6-triamine
• PubChem CID: 86304988
• Molecular Formula: C45H87N3
• Molecular Weight: 670.21 g/mol
• Exact Mass: 669.69
• IUPAC Name: 1-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-6-N,6-N-dimethylhexane-1,2,6-triamine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NCC(N)CCCCN(C)C
• InChI: InChI=1S/C45H87N3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-45(47-43-44(46)39-37-38-42-48(3)4)41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,44-45,47H,5-12,17-18,23-43,46H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
• InChIKey: VLIGYPIVRQQFGA-KWXKLSQISA-N
• XLogP: 13.41
• TPSA: 41.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 38
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.21
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-6-N,6-N-dimethylhexane-1,2,6-triamine?

The IUPAC name of 1-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-6-N,6-N-dimethylhexane-1,2,6-triamine (CID 86304988) is 1-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-6-N,6-N-dimethylhexane-1,2,6-triamine.

What is the SMILES notation for 1-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-6-N,6-N-dimethylhexane-1,2,6-triamine?

The canonical SMILES for 1-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-6-N,6-N-dimethylhexane-1,2,6-triamine is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NCC(N)CCCCN(C)C.

What is the InChIKey of 1-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-6-N,6-N-dimethylhexane-1,2,6-triamine?

The InChIKey is VLIGYPIVRQQFGA-KWXKLSQISA-N. The full InChI is InChI=1S/C45H87N3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-45(47-43-44(46)39-37-38-42-48(3)4)41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,44-45,47H,5-12,17-18,23-43,46H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.

What are the key properties of 1-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-6-N,6-N-dimethylhexane-1,2,6-triamine?

1-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-6-N,6-N-dimethylhexane-1,2,6-triamine has a molecular weight of 670.21 g/mol, XLogP of 13.41, 38 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-6-N,6-N-dimethylhexane-1,2,6-triamine is sourced from PubChem (CID 86304988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).