3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N,N-dimethylpropan-1-amine

C42H78N2 — CID 58069680

About 3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N,N-dimethylpropan-1-amine

3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N,N-dimethylpropan-1-amine (PubChem CID 58069680) has the molecular formula C42H78N2 and a molecular weight of 611.10 g/mol. Its IUPAC name is 3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N,N-dimethylpropan-1-amine
• PubChem CID: 58069680
• Molecular Formula: C42H78N2
• Molecular Weight: 611.10 g/mol
• Exact Mass: 610.62
• IUPAC Name: 3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N,N-dimethylpropan-1-amine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)=NCCCN(C)C
• InChI: InChI=1S/C42H78N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(43-40-37-41-44(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22H,5-12,17-18,23-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
• InChIKey: GLYMJUIAIHETPG-KWXKLSQISA-N
• XLogP: 13.79
• TPSA: 15.60 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 34
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.10
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N,N-dimethylpropan-1-amine?

The IUPAC name of 3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N,N-dimethylpropan-1-amine (CID 58069680) is 3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N,N-dimethylpropan-1-amine.

What is the SMILES notation for 3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N,N-dimethylpropan-1-amine?

The canonical SMILES for 3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N,N-dimethylpropan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)=NCCCN(C)C.

What is the InChIKey of 3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N,N-dimethylpropan-1-amine?

The InChIKey is GLYMJUIAIHETPG-KWXKLSQISA-N. The full InChI is InChI=1S/C42H78N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(43-40-37-41-44(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22H,5-12,17-18,23-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.

What are the key properties of 3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N,N-dimethylpropan-1-amine?

3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N,N-dimethylpropan-1-amine has a molecular weight of 611.10 g/mol, XLogP of 13.79, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-ylidene]amino]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 58069680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).