[(E)-3-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-2-[[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C58H101N2O7P — CID 164507200

About [(E)-3-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-2-[[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E)-3-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-2-[[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164507200) has the molecular formula C58H101N2O7P and a molecular weight of 969.43 g/mol. Its IUPAC name is [(E)-3-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-2-[[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(E)-3-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-2-[[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164507200
• Molecular Formula: C58H101N2O7P
• Molecular Weight: 969.43 g/mol
• Exact Mass: 968.73
• IUPAC Name: [(E)-3-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-2-[[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(/C=C/CCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C/C/C=C/CC
• InChI: InChI=1S/C58H101N2O7P/c1-7-10-13-16-19-22-25-28-30-31-32-35-38-41-44-47-50-57(61)59-55(54-66-68(63,64)65-53-52-60(4,5)6)56(49-46-43-40-37-34-27-24-21-18-15-12-9-3)67-58(62)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-2/h10-11,13-14,19-20,22-23,28,30,32,35,41,44,46,49,55-56H,7-9,12,15-18,21,24-27,29,31,33-34,36-40,42-43,45,47-48,50-54H2,1-6H3,(H-,59,61,63,64)/b13-10+,14-11+,22-19+,23-20+,30-28+,35-32+,44-41+,49-46+
• InChIKey: ZTLZMJFQGDQGSU-UIZCGMSHSA-N
• XLogP: 15.41
• TPSA: 113.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 47
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.43
LogP ≤ 5	15.41
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)-3-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-2-[[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(E)-3-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-2-[[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164507200) is [(E)-3-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-2-[[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(E)-3-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-2-[[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(E)-3-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-2-[[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(/C=C/CCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C/C/C=C/CC.

What is the InChIKey of [(E)-3-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-2-[[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZTLZMJFQGDQGSU-UIZCGMSHSA-N. The full InChI is InChI=1S/C58H101N2O7P/c1-7-10-13-16-19-22-25-28-30-31-32-35-38-41-44-47-50-57(61)59-55(54-66-68(63,64)65-53-52-60(4,5)6)56(49-46-43-40-37-34-27-24-21-18-15-12-9-3)67-58(62)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-2/h10-11,13-14,19-20,22-23,28,30,32,35,41,44,46,49,55-56H,7-9,12,15-18,21,24-27,29,31,33-34,36-40,42-43,45,47-48,50-54H2,1-6H3,(H-,59,61,63,64)/b13-10+,14-11+,22-19+,23-20+,30-28+,35-32+,44-41+,49-46+.

What are the key properties of [(E)-3-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-2-[[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(E)-3-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-2-[[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 969.43 g/mol, XLogP of 15.41, 47 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-2-[[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164507200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).