[(E)-2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C70H125N2O7P — CID 164504478

About [(E)-2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E)-2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164504478) has the molecular formula C70H125N2O7P and a molecular weight of 1137.75 g/mol. Its IUPAC name is [(E)-2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(E)-2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164504478
• Molecular Formula: C70H125N2O7P
• Molecular Weight: 1137.75 g/mol
• Exact Mass: 1136.92
• IUPAC Name: [(E)-2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(/C=C/CCCCCCCCCCCC)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C70H125N2O7P/c1-7-10-13-16-19-22-25-28-30-32-34-36-38-40-42-44-47-50-53-56-59-62-69(73)71-67(66-78-80(75,76)77-65-64-72(4,5)6)68(61-58-55-52-49-46-27-24-21-18-15-12-9-3)79-70(74)63-60-57-54-51-48-45-43-41-39-37-35-33-31-29-26-23-20-17-14-11-8-2/h11,14,19-20,22-23,28-31,35,37,41,43,58,61,67-68H,7-10,12-13,15-18,21,24-27,32-34,36,38-40,42,44-57,59-60,62-66H2,1-6H3,(H-,71,73,75,76)/b14-11-,22-19-,23-20-,30-28-,31-29-,37-35-,43-41-,61-58+
• InChIKey: ZOBZFIRALODCNM-KJFLXCDUSA-N
• XLogP: 20.09
• TPSA: 113.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 59
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1137.75
LogP ≤ 5	20.09
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 [(E)-2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(E)-2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164504478) is [(E)-2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(E)-2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(E)-2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(/C=C/CCCCCCCCCCCC)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [(E)-2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZOBZFIRALODCNM-KJFLXCDUSA-N. The full InChI is InChI=1S/C70H125N2O7P/c1-7-10-13-16-19-22-25-28-30-32-34-36-38-40-42-44-47-50-53-56-59-62-69(73)71-67(66-78-80(75,76)77-65-64-72(4,5)6)68(61-58-55-52-49-46-27-24-21-18-15-12-9-3)79-70(74)63-60-57-54-51-48-45-43-41-39-37-35-33-31-29-26-23-20-17-14-11-8-2/h11,14,19-20,22-23,28-31,35,37,41,43,58,61,67-68H,7-10,12-13,15-18,21,24-27,32-34,36,38-40,42,44-57,59-60,62-66H2,1-6H3,(H-,71,73,75,76)/b14-11-,22-19-,23-20-,30-28-,31-29-,37-35-,43-41-,61-58+.

What are the key properties of [(E)-2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(E)-2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1137.75 g/mol, XLogP of 20.09, 59 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164504478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).