2-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-2-methylhydrazinyl]-N,N-dimethylethanamine

C42H81N3 — CID 143992048

About 2-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-2-methylhydrazinyl]-N,N-dimethylethanamine

2-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-2-methylhydrazinyl]-N,N-dimethylethanamine (PubChem CID 143992048) has the molecular formula C42H81N3 and a molecular weight of 628.13 g/mol. Its IUPAC name is 2-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-2-methylhydrazinyl]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-2-methylhydrazinyl]-N,N-dimethylethanamine
• PubChem CID: 143992048
• Molecular Formula: C42H81N3
• Molecular Weight: 628.13 g/mol
• Exact Mass: 627.64
• IUPAC Name: 2-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-2-methylhydrazinyl]-N,N-dimethylethanamine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)N(C)NCCN(C)C
• InChI: InChI=1S/C42H81N3/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42(45(5)43-40-41-44(3)4)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42-43H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-
• InChIKey: VCBVBVDDTSOQHG-ZPPAUJSGSA-N
• XLogP: 12.76
• TPSA: 18.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 35
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.13
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-2-methylhydrazinyl]-N,N-dimethylethanamine (CID 143992048) is 2-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-2-methylhydrazinyl]-N,N-dimethylethanamine.

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

The canonical SMILES for 2-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-2-methylhydrazinyl]-N,N-dimethylethanamine is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)N(C)NCCN(C)C.

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

The InChIKey is VCBVBVDDTSOQHG-ZPPAUJSGSA-N. The full InChI is InChI=1S/C42H81N3/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42(45(5)43-40-41-44(3)4)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42-43H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-.

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

2-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-2-methylhydrazinyl]-N,N-dimethylethanamine has a molecular weight of 628.13 g/mol, XLogP of 12.76, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-2-methylhydrazinyl]-N,N-dimethylethanamine is sourced from PubChem (CID 143992048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).