bis[(9Z,12Z,27Z)-hexatriaconta-9,12,27-trienyl]-dimethylazanium chloride

C74H140ClN — CID 139678890

About bis[(9Z,12Z,27Z)-hexatriaconta-9,12,27-trienyl]-dimethylazanium chloride

bis[(9Z,12Z,27Z)-hexatriaconta-9,12,27-trienyl]-dimethylazanium chloride (PubChem CID 139678890) has the molecular formula C74H140ClN and a molecular weight of 1079.39 g/mol. Its IUPAC name is bis[(9Z,12Z,27Z)-hexatriaconta-9,12,27-trienyl]-dimethylazanium chloride.

Molecular Properties

• Compound Name: bis[(9Z,12Z,27Z)-hexatriaconta-9,12,27-trienyl]-dimethylazanium chloride
• PubChem CID: 139678890
• Molecular Formula: C74H140ClN
• Molecular Weight: 1079.39 g/mol
• Exact Mass: 1078.07
• IUPAC Name: bis[(9Z,12Z,27Z)-hexatriaconta-9,12,27-trienyl]-dimethylazanium chloride
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCC[N+](C)(C)CCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCC/C=C\CCCCCCCC.[Cl-]
• InChI: InChI=1S/C74H140N.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75(3,4)74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19-22,49-52,55-58H,5-18,23-48,53-54,59-74H2,1-4H3;1H/q+1;/p-1/b21-19-,22-20-,51-49-,52-50-,57-55-,58-56-
• InChIKey: JVZQHGLMLLIXSB-LLXKGPCISA-M
• XLogP: 23.29
• TPSA: 0.00 Ų
• Rotatable Bonds: 64
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1079.39
LogP ≤ 5	23.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[(9Z,12Z,27Z)-hexatriaconta-9,12,27-trienyl]-dimethylazanium chloride?

The IUPAC name of bis[(9Z,12Z,27Z)-hexatriaconta-9,12,27-trienyl]-dimethylazanium chloride (CID 139678890) is bis[(9Z,12Z,27Z)-hexatriaconta-9,12,27-trienyl]-dimethylazanium chloride.

What is the SMILES notation for bis[(9Z,12Z,27Z)-hexatriaconta-9,12,27-trienyl]-dimethylazanium chloride?

The canonical SMILES for bis[(9Z,12Z,27Z)-hexatriaconta-9,12,27-trienyl]-dimethylazanium chloride is CCCCCCCC/C=C\CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCC[N+](C)(C)CCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCC/C=C\CCCCCCCC.[Cl-].

What is the InChIKey of bis[(9Z,12Z,27Z)-hexatriaconta-9,12,27-trienyl]-dimethylazanium chloride?

The InChIKey is JVZQHGLMLLIXSB-LLXKGPCISA-M. The full InChI is InChI=1S/C74H140N.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75(3,4)74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19-22,49-52,55-58H,5-18,23-48,53-54,59-74H2,1-4H3;1H/q+1;/p-1/b21-19-,22-20-,51-49-,52-50-,57-55-,58-56-;.

What are the key properties of bis[(9Z,12Z,27Z)-hexatriaconta-9,12,27-trienyl]-dimethylazanium chloride?

bis[(9Z,12Z,27Z)-hexatriaconta-9,12,27-trienyl]-dimethylazanium chloride has a molecular weight of 1079.39 g/mol, XLogP of 23.29, 64 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(9Z,12Z,27Z)-hexatriaconta-9,12,27-trienyl]-dimethylazanium chloride is sourced from PubChem (CID 139678890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).