2-[[(Z)-2-[[(4E,7Z)-hexadeca-4,7-dienoyl]amino]-3-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C67H122N2O7P+ — CID 164503315

About 2-[[(Z)-2-[[(4E,7Z)-hexadeca-4,7-dienoyl]amino]-3-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(Z)-2-[[(4E,7Z)-hexadeca-4,7-dienoyl]amino]-3-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 164503315) has the molecular formula C67H122N2O7P+ and a molecular weight of 1098.69 g/mol. Its IUPAC name is 2-[[(Z)-2-[[(4E,7Z)-hexadeca-4,7-dienoyl]amino]-3-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(Z)-2-[[(4E,7Z)-hexadeca-4,7-dienoyl]amino]-3-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164503315
• Molecular Formula: C67H122N2O7P+
• Molecular Weight: 1098.69 g/mol
• Exact Mass: 1097.90
• IUPAC Name: 2-[[(Z)-2-[[(4E,7Z)-hexadeca-4,7-dienoyl]amino]-3-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(/C=C\CCCCCCCCCCCCC)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CC/C=C/C/C=C\CCCCCCCC
• InChI: InChI=1S/C67H121N2O7P/c1-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-42-45-48-51-54-57-60-67(71)76-65(58-55-52-49-46-43-40-26-23-20-17-14-11-8-2)64(63-75-77(72,73)74-62-61-69(4,5)6)68-66(70)59-56-53-50-47-44-41-27-24-21-18-15-12-9-3/h19,22,28-29,31-32,34-35,41,44,50,53,55,58,64-65H,7-18,20-21,23-27,30,33,36-40,42-43,45-49,51-52,54,56-57,59-63H2,1-6H3,(H-,68,70,72,73)/p+1/b22-19-,29-28-,32-31-,35-34-,44-41-,53-50+,58-55-
• InChIKey: ZLUNCDDXLFPUTJ-JVDAAKSISA-O
• XLogP: 19.78
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 57
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1098.69
LogP ≤ 5	19.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[(Z)-2-[[(4E,7Z)-hexadeca-4,7-dienoyl]amino]-3-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(Z)-2-[[(4E,7Z)-hexadeca-4,7-dienoyl]amino]-3-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 164503315) is 2-[[(Z)-2-[[(4E,7Z)-hexadeca-4,7-dienoyl]amino]-3-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(Z)-2-[[(4E,7Z)-hexadeca-4,7-dienoyl]amino]-3-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(Z)-2-[[(4E,7Z)-hexadeca-4,7-dienoyl]amino]-3-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(/C=C\CCCCCCCCCCCCC)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CC/C=C/C/C=C\CCCCCCCC.

What is the InChIKey of 2-[[(Z)-2-[[(4E,7Z)-hexadeca-4,7-dienoyl]amino]-3-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZLUNCDDXLFPUTJ-JVDAAKSISA-O. The full InChI is InChI=1S/C67H121N2O7P/c1-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-42-45-48-51-54-57-60-67(71)76-65(58-55-52-49-46-43-40-26-23-20-17-14-11-8-2)64(63-75-77(72,73)74-62-61-69(4,5)6)68-66(70)59-56-53-50-47-44-41-27-24-21-18-15-12-9-3/h19,22,28-29,31-32,34-35,41,44,50,53,55,58,64-65H,7-18,20-21,23-27,30,33,36-40,42-43,45-49,51-52,54,56-57,59-63H2,1-6H3,(H-,68,70,72,73)/p+1/b22-19-,29-28-,32-31-,35-34-,44-41-,53-50+,58-55-.

What are the key properties of 2-[[(Z)-2-[[(4E,7Z)-hexadeca-4,7-dienoyl]amino]-3-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(Z)-2-[[(4E,7Z)-hexadeca-4,7-dienoyl]amino]-3-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1098.69 g/mol, XLogP of 19.78, 57 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(Z)-2-[[(4E,7Z)-hexadeca-4,7-dienoyl]amino]-3-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164503315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).