[(E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C62H121N2O6P — CID 138250616

About [(E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138250616) has the molecular formula C62H121N2O6P and a molecular weight of 1021.63 g/mol. Its IUPAC name is [(E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138250616
• Molecular Formula: C62H121N2O6P
• Molecular Weight: 1021.63 g/mol
• Exact Mass: 1020.90
• IUPAC Name: [(E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H121N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-62(66)63-60(59-70-71(67,68)69-58-57-64(3,4)5)61(65)55-53-51-49-47-45-43-41-23-21-19-17-15-13-11-9-7-2/h25-26,28-29,53,55,60-61,65H,6-24,27,30-52,54,56-59H2,1-5H3,(H-,63,66,67,68)/b26-25-,29-28-,55-53+
• InChIKey: RCPTUSARNSXWSK-YCSUOXGDSA-N
• XLogP: 18.30
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 57
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.63
LogP ≤ 5	18.30
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 [(E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138250616) is [(E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCC.

What is the InChIKey of [(E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is RCPTUSARNSXWSK-YCSUOXGDSA-N. The full InChI is InChI=1S/C62H121N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-62(66)63-60(59-70-71(67,68)69-58-57-64(3,4)5)61(65)55-53-51-49-47-45-43-41-23-21-19-17-15-13-11-9-7-2/h25-26,28-29,53,55,60-61,65H,6-24,27,30-52,54,56-59H2,1-5H3,(H-,63,66,67,68)/b26-25-,29-28-,55-53+.

What are the key properties of [(E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1021.63 g/mol, XLogP of 18.30, 57 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-[[(21Z,24Z)-hexatriaconta-21,24-dienoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138250616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).