[2-[(9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-9,12,15,18,21,24,27,30,33-nonaenoyl]oxy-3-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C63H108NO8P — CID 164510385

About [2-[(9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-9,12,15,18,21,24,27,30,33-nonaenoyl]oxy-3-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-9,12,15,18,21,24,27,30,33-nonaenoyl]oxy-3-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164510385) has the molecular formula C63H108NO8P and a molecular weight of 1038.53 g/mol. Its IUPAC name is [2-[(9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-9,12,15,18,21,24,27,30,33-nonaenoyl]oxy-3-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-9,12,15,18,21,24,27,30,33-nonaenoyl]oxy-3-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164510385
• Molecular Formula: C63H108NO8P
• Molecular Weight: 1038.53 g/mol
• Exact Mass: 1037.78
• IUPAC Name: [2-[(9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-9,12,15,18,21,24,27,30,33-nonaenoyl]oxy-3-nonadecanoyloxypropyl] 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\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C63H108NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-63(66)72-61(60-71-73(67,68)70-58-57-64(3,4)5)59-69-62(65)55-53-51-49-47-45-43-41-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,28-29,31-32,34-35,37-38,40,42,61H,6-7,9,11-13,15,17-19,21,23-24,27,30,33,36,39,41,43-60H2,1-5H3/b10-8-,16-14-,22-20-,26-25-,29-28-,32-31-,35-34-,38-37-,42-40-
• InChIKey: ZZPFVWCMAWQXNS-MVDARQCCSA-N
• XLogP: 17.57
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 52
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1038.53
LogP ≤ 5	17.57
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 [2-[(9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-9,12,15,18,21,24,27,30,33-nonaenoyl]oxy-3-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-9,12,15,18,21,24,27,30,33-nonaenoyl]oxy-3-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164510385) is [2-[(9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-9,12,15,18,21,24,27,30,33-nonaenoyl]oxy-3-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-9,12,15,18,21,24,27,30,33-nonaenoyl]oxy-3-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-9,12,15,18,21,24,27,30,33-nonaenoyl]oxy-3-nonadecanoyloxypropyl] 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\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-9,12,15,18,21,24,27,30,33-nonaenoyl]oxy-3-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZZPFVWCMAWQXNS-MVDARQCCSA-N. The full InChI is InChI=1S/C63H108NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-63(66)72-61(60-71-73(67,68)70-58-57-64(3,4)5)59-69-62(65)55-53-51-49-47-45-43-41-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,28-29,31-32,34-35,37-38,40,42,61H,6-7,9,11-13,15,17-19,21,23-24,27,30,33,36,39,41,43-60H2,1-5H3/b10-8-,16-14-,22-20-,26-25-,29-28-,32-31-,35-34-,38-37-,42-40-.

What are the key properties of [2-[(9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-9,12,15,18,21,24,27,30,33-nonaenoyl]oxy-3-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-9,12,15,18,21,24,27,30,33-nonaenoyl]oxy-3-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1038.53 g/mol, XLogP of 17.57, 52 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-9,12,15,18,21,24,27,30,33-nonaenoyl]oxy-3-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164510385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).