2-[[(4E,8E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxynonadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C60H116N2O6P+ — CID 138256182

About 2-[[(4E,8E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxynonadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(4E,8E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxynonadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138256182) has the molecular formula C60H116N2O6P+ and a molecular weight of 992.57 g/mol. Its IUPAC name is 2-[[(4E,8E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxynonadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(4E,8E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxynonadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138256182
• Molecular Formula: C60H116N2O6P+
• Molecular Weight: 992.57 g/mol
• Exact Mass: 991.86
• IUPAC Name: 2-[[(4E,8E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxynonadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC
• InChI: InChI=1S/C60H115N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-60(64)61-58(57-68-69(65,66)67-56-55-62(3,4)5)59(63)53-51-49-47-45-43-41-21-19-17-15-13-11-9-7-2/h24-25,27-28,43,45,51,53,58-59,63H,6-23,26,29-42,44,46-50,52,54-57H2,1-5H3,(H-,61,64,65,66)/p+1/b25-24-,28-27-,45-43+,53-51+
• InChIKey: RTSPSPJPDBFANV-YYRMGNJCSA-O
• XLogP: 17.93
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 54
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.57
LogP ≤ 5	17.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[[(4E,8E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxynonadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(4E,8E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxynonadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138256182) is 2-[[(4E,8E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxynonadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(4E,8E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxynonadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(4E,8E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxynonadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC.

What is the InChIKey of 2-[[(4E,8E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxynonadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is RTSPSPJPDBFANV-YYRMGNJCSA-O. The full InChI is InChI=1S/C60H115N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-60(64)61-58(57-68-69(65,66)67-56-55-62(3,4)5)59(63)53-51-49-47-45-43-41-21-19-17-15-13-11-9-7-2/h24-25,27-28,43,45,51,53,58-59,63H,6-23,26,29-42,44,46-50,52,54-57H2,1-5H3,(H-,61,64,65,66)/p+1/b25-24-,28-27-,45-43+,53-51+.

What are the key properties of 2-[[(4E,8E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxynonadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(4E,8E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxynonadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 992.57 g/mol, XLogP of 17.93, 54 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4E,8E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxynonadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138256182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).