2-[[(Z)-2-[[(E)-hexacos-17-enoyl]amino]-3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C65H124N2O7P+ — CID 164505529

About 2-[[(Z)-2-[[(E)-hexacos-17-enoyl]amino]-3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(Z)-2-[[(E)-hexacos-17-enoyl]amino]-3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 164505529) has the molecular formula C65H124N2O7P+ and a molecular weight of 1076.69 g/mol. Its IUPAC name is 2-[[(Z)-2-[[(E)-hexacos-17-enoyl]amino]-3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(Z)-2-[[(E)-hexacos-17-enoyl]amino]-3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164505529
• Molecular Formula: C65H124N2O7P+
• Molecular Weight: 1076.69 g/mol
• Exact Mass: 1075.91
• IUPAC Name: 2-[[(Z)-2-[[(E)-hexacos-17-enoyl]amino]-3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCC/C=C\C/C=C/CCC(=O)OC(/C=C\CCCCCCCCCCCCC)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C65H123N2O7P/c1-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-40-42-45-48-51-54-57-64(68)66-62(61-73-75(70,71)72-60-59-67(4,5)6)63(56-53-50-47-44-41-38-26-23-20-17-14-11-8-2)74-65(69)58-55-52-49-46-43-39-27-24-21-18-15-12-9-3/h28-29,39,43,49,52-53,56,62-63H,7-27,30-38,40-42,44-48,50-51,54-55,57-61H2,1-6H3,(H-,66,68,70,71)/p+1/b29-28+,43-39-,52-49+,56-53-
• InChIKey: ZQEMUYFQHVPTKI-OWRFMEEOSA-O
• XLogP: 19.67
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 58
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1076.69
LogP ≤ 5	19.67
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-[[(E)-hexacos-17-enoyl]amino]-3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(Z)-2-[[(E)-hexacos-17-enoyl]amino]-3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 164505529) is 2-[[(Z)-2-[[(E)-hexacos-17-enoyl]amino]-3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(Z)-2-[[(E)-hexacos-17-enoyl]amino]-3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(Z)-2-[[(E)-hexacos-17-enoyl]amino]-3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C\C/C=C/CCC(=O)OC(/C=C\CCCCCCCCCCCCC)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of 2-[[(Z)-2-[[(E)-hexacos-17-enoyl]amino]-3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZQEMUYFQHVPTKI-OWRFMEEOSA-O. The full InChI is InChI=1S/C65H123N2O7P/c1-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-40-42-45-48-51-54-57-64(68)66-62(61-73-75(70,71)72-60-59-67(4,5)6)63(56-53-50-47-44-41-38-26-23-20-17-14-11-8-2)74-65(69)58-55-52-49-46-43-39-27-24-21-18-15-12-9-3/h28-29,39,43,49,52-53,56,62-63H,7-27,30-38,40-42,44-48,50-51,54-55,57-61H2,1-6H3,(H-,66,68,70,71)/p+1/b29-28+,43-39-,52-49+,56-53-.

What are the key properties of 2-[[(Z)-2-[[(E)-hexacos-17-enoyl]amino]-3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(Z)-2-[[(E)-hexacos-17-enoyl]amino]-3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1076.69 g/mol, XLogP of 19.67, 58 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(Z)-2-[[(E)-hexacos-17-enoyl]amino]-3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164505529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).