[(Z)-2-[[(Z)-heptadec-7-enoyl]amino]-3-[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C65H119N2O7P — CID 164507930

About [(Z)-2-[[(Z)-heptadec-7-enoyl]amino]-3-[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(Z)-2-[[(Z)-heptadec-7-enoyl]amino]-3-[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164507930) has the molecular formula C65H119N2O7P and a molecular weight of 1071.65 g/mol. Its IUPAC name is [(Z)-2-[[(Z)-heptadec-7-enoyl]amino]-3-[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(Z)-2-[[(Z)-heptadec-7-enoyl]amino]-3-[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164507930
• Molecular Formula: C65H119N2O7P
• Molecular Weight: 1071.65 g/mol
• Exact Mass: 1070.88
• IUPAC Name: [(Z)-2-[[(Z)-heptadec-7-enoyl]amino]-3-[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(/C=C\CCCCCCCCCCCC)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C65H119N2O7P/c1-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-40-43-46-49-52-55-58-65(69)74-63(56-53-50-47-44-41-27-24-21-18-15-12-9-3)62(61-73-75(70,71)72-60-59-67(4,5)6)66-64(68)57-54-51-48-45-42-39-29-26-23-20-17-14-11-8-2/h19,22,28,30,32-33,35-36,39,42,53,56,62-63H,7-18,20-21,23-27,29,31,34,37-38,40-41,43-52,54-55,57-61H2,1-6H3,(H-,66,68,70,71)/b22-19-,30-28-,33-32-,36-35-,42-39-,56-53-
• InChIKey: ZUXPFHQHKQUUQF-YNELAKEMSA-N
• XLogP: 18.59
• TPSA: 113.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 56
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1071.65
LogP ≤ 5	18.59
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-[[(Z)-heptadec-7-enoyl]amino]-3-[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(Z)-2-[[(Z)-heptadec-7-enoyl]amino]-3-[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164507930) is [(Z)-2-[[(Z)-heptadec-7-enoyl]amino]-3-[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(Z)-2-[[(Z)-heptadec-7-enoyl]amino]-3-[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(Z)-2-[[(Z)-heptadec-7-enoyl]amino]-3-[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(/C=C\CCCCCCCCCCCC)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [(Z)-2-[[(Z)-heptadec-7-enoyl]amino]-3-[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZUXPFHQHKQUUQF-YNELAKEMSA-N. The full InChI is InChI=1S/C65H119N2O7P/c1-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-40-43-46-49-52-55-58-65(69)74-63(56-53-50-47-44-41-27-24-21-18-15-12-9-3)62(61-73-75(70,71)72-60-59-67(4,5)6)66-64(68)57-54-51-48-45-42-39-29-26-23-20-17-14-11-8-2/h19,22,28,30,32-33,35-36,39,42,53,56,62-63H,7-18,20-21,23-27,29,31,34,37-38,40-41,43-52,54-55,57-61H2,1-6H3,(H-,66,68,70,71)/b22-19-,30-28-,33-32-,36-35-,42-39-,56-53-.

What are the key properties of [(Z)-2-[[(Z)-heptadec-7-enoyl]amino]-3-[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(Z)-2-[[(Z)-heptadec-7-enoyl]amino]-3-[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1071.65 g/mol, XLogP of 18.59, 56 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-2-[[(Z)-heptadec-7-enoyl]amino]-3-[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164507930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).