[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C63H104NO8P — CID 164505245

About [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164505245) has the molecular formula C63H104NO8P and a molecular weight of 1034.50 g/mol. Its IUPAC name is [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164505245
• Molecular Formula: C63H104NO8P
• Molecular Weight: 1034.50 g/mol
• Exact Mass: 1033.75
• IUPAC Name: [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C63H104NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-63(66)72-61(60-71-73(67,68)70-58-57-64(3,4)5)59-69-62(65)55-53-51-49-47-45-43-21-19-17-15-13-11-9-7-2/h8,10,13-16,19-22,24-25,27-28,30-31,33-34,36-37,39-40,61H,6-7,9,11-12,17-18,23,26,29,32,35,38,41-60H2,1-5H3/b10-8-,15-13-,16-14-,21-19-,22-20-,25-24-,28-27-,31-30-,34-33-,37-36-,40-39-
• InChIKey: ZPPKDMUZRPIFKH-GTSBSUCMSA-N
• XLogP: 17.12
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 50
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.50
LogP ≤ 5	17.12
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-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164505245) is [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZPPKDMUZRPIFKH-GTSBSUCMSA-N. The full InChI is InChI=1S/C63H104NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-63(66)72-61(60-71-73(67,68)70-58-57-64(3,4)5)59-69-62(65)55-53-51-49-47-45-43-21-19-17-15-13-11-9-7-2/h8,10,13-16,19-22,24-25,27-28,30-31,33-34,36-37,39-40,61H,6-7,9,11-12,17-18,23,26,29,32,35,38,41-60H2,1-5H3/b10-8-,15-13-,16-14-,21-19-,22-20-,25-24-,28-27-,31-30-,34-33-,37-36-,40-39-.

What are the key properties of [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1034.50 g/mol, XLogP of 17.12, 50 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164505245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).