[3-heptadecanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C41H78NO8P — CID 138118456

About [3-heptadecanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-heptadecanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138118456) has the molecular formula C41H78NO8P and a molecular weight of 744.05 g/mol. Its IUPAC name is [3-heptadecanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-heptadecanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138118456
• Molecular Formula: C41H78NO8P
• Molecular Weight: 744.05 g/mol
• Exact Mass: 743.55
• IUPAC Name: [3-heptadecanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C41H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h11,13,17,19,39H,6-10,12,14-16,18,20-38H2,1-5H3/b13-11-,19-17-
• InChIKey: AIIVRGFXFCHAQG-OHNCOSGTSA-N
• XLogP: 10.55
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.05
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-heptadecanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-heptadecanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138118456) is [3-heptadecanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-heptadecanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-heptadecanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-heptadecanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is AIIVRGFXFCHAQG-OHNCOSGTSA-N. The full InChI is InChI=1S/C41H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h11,13,17,19,39H,6-10,12,14-16,18,20-38H2,1-5H3/b13-11-,19-17-.

What are the key properties of [3-heptadecanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-heptadecanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 744.05 g/mol, XLogP of 10.55, 37 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-heptadecanoyloxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138118456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).