[(Z)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C66H121N2O7P — CID 164506734

About [(Z)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(Z)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164506734) has the molecular formula C66H121N2O7P and a molecular weight of 1085.67 g/mol. Its IUPAC name is [(Z)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(Z)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164506734
• Molecular Formula: C66H121N2O7P
• Molecular Weight: 1085.67 g/mol
• Exact Mass: 1084.89
• IUPAC Name: [(Z)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/C/C=C/CCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(/C=C\CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C66H121N2O7P/c1-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-41-44-47-50-53-56-59-66(70)75-64(57-54-51-48-45-42-39-27-24-21-18-15-12-9-3)63(62-74-76(71,72)73-61-60-68(4,5)6)67-65(69)58-55-52-49-46-43-40-29-26-23-20-17-14-11-8-2/h11,14,19-20,22-23,28,30,32-33,54,57,63-64H,7-10,12-13,15-18,21,24-27,29,31,34-53,55-56,58-62H2,1-6H3,(H-,67,69,71,72)/b14-11+,22-19-,23-20+,30-28-,33-32-,57-54-
• InChIKey: ZSNGVXFYSCOGII-ZSDDHUAASA-N
• XLogP: 18.98
• TPSA: 113.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 57
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1085.67
LogP ≤ 5	18.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 [(Z)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(Z)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164506734) is [(Z)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(Z)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(Z)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/C/C=C/CCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(/C=C\CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [(Z)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZSNGVXFYSCOGII-ZSDDHUAASA-N. The full InChI is InChI=1S/C66H121N2O7P/c1-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-41-44-47-50-53-56-59-66(70)75-64(57-54-51-48-45-42-39-27-24-21-18-15-12-9-3)63(62-74-76(71,72)73-61-60-68(4,5)6)67-65(69)58-55-52-49-46-43-40-29-26-23-20-17-14-11-8-2/h11,14,19-20,22-23,28,30,32-33,54,57,63-64H,7-10,12-13,15-18,21,24-27,29,31,34-53,55-56,58-62H2,1-6H3,(H-,67,69,71,72)/b14-11+,22-19-,23-20+,30-28-,33-32-,57-54-.

What are the key properties of [(Z)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(Z)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1085.67 g/mol, XLogP of 18.98, 57 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164506734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).