2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium

C48H94N2O6P+ — CID 138197433

About 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138197433) has the molecular formula C48H94N2O6P+ and a molecular weight of 826.26 g/mol. Its IUPAC name is 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138197433
• Molecular Formula: C48H94N2O6P+
• Molecular Weight: 826.26 g/mol
• Exact Mass: 825.68
• IUPAC Name: 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-47(51)46(45-56-57(53,54)55-44-43-50(3,4)5)49-48(52)42-40-38-36-34-32-19-17-15-13-11-9-7-2/h15,17,31,33,39,41,46-47,51H,6-14,16,18-30,32,34-38,40,42-45H2,1-5H3,(H-,49,52,53,54)/p+1/b17-15-,33-31+,41-39+
• InChIKey: KTJGQAUETAQHKI-PTUBPFJUSA-O
• XLogP: 13.47
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 43
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.26
LogP ≤ 5	13.47
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-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138197433) is 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is KTJGQAUETAQHKI-PTUBPFJUSA-O. The full InChI is InChI=1S/C48H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-47(51)46(45-56-57(53,54)55-44-43-50(3,4)5)49-48(52)42-40-38-36-34-32-19-17-15-13-11-9-7-2/h15,17,31,33,39,41,46-47,51H,6-14,16,18-30,32,34-38,40,42-45H2,1-5H3,(H-,49,52,53,54)/p+1/b17-15-,33-31+,41-39+.

What are the key properties of 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 826.26 g/mol, XLogP of 13.47, 43 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138197433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).