[3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride

C60H112ClNO — CID 142740640

About [3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride

[3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride (PubChem CID 142740640) has the molecular formula C60H112ClNO and a molecular weight of 899.01 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride.

Molecular Properties

• Compound Name: [3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride
• PubChem CID: 142740640
• Molecular Formula: C60H112ClNO
• Molecular Weight: 899.01 g/mol
• Exact Mass: 897.84
• IUPAC Name: [3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride
• SMILES: CCCCCC=CCC=CCCCCCCCCC(O)C(CCCCCCCC/C=C\C/C=C\CCCCC)(CCCCCCCC/C=C\C/C=C\CCCCC)C[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C60H112NO.ClH/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-59(62)60(58-61(4,5)6,56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3;/h19-24,28-33,59,62H,7-18,25-27,34-58H2,1-6H3;1H/q+1;/p-1/b22-19?,23-20-,24-21-,31-28?,32-29-,33-30-
• InChIKey: MXCQHQYSLAAZSX-BURLDPSYSA-M
• XLogP: 16.65
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 48
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.01
LogP ≤ 5	16.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

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 [3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride?

The IUPAC name of [3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride (CID 142740640) is [3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride.

What is the SMILES notation for [3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride?

The canonical SMILES for [3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride is CCCCCC=CCC=CCCCCCCCCC(O)C(CCCCCCCC/C=C\C/C=C\CCCCC)(CCCCCCCC/C=C\C/C=C\CCCCC)C[N+](C)(C)C.[Cl-].

What is the InChIKey of [3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride?

The InChIKey is MXCQHQYSLAAZSX-BURLDPSYSA-M. The full InChI is InChI=1S/C60H112NO.ClH/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-59(62)60(58-61(4,5)6,56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3;/h19-24,28-33,59,62H,7-18,25-27,34-58H2,1-6H3;1H/q+1;/p-1/b22-19?,23-20-,24-21-,31-28?,32-29-,33-30-;.

What are the key properties of [3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride?

[3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride has a molecular weight of 899.01 g/mol, XLogP of 16.65, 48 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienyl]-trimethylazanium chloride is sourced from PubChem (CID 142740640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).