2-[hydroxy-[3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium

C38H78N2O6P+ — CID 138300825

About 2-[hydroxy-[3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138300825) has the molecular formula C38H78N2O6P+ and a molecular weight of 690.02 g/mol. Its IUPAC name is 2-[hydroxy-[3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138300825
• Molecular Formula: C38H78N2O6P+
• Molecular Weight: 690.02 g/mol
• Exact Mass: 689.56
• IUPAC Name: 2-[hydroxy-[3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C38H77N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-37(41)36(35-46-47(43,44)45-34-33-40(3,4)5)39-38(42)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h15,17,36-37,41H,6-14,16,18-35H2,1-5H3,(H-,39,42,43,44)/p+1/b17-15-
• InChIKey: XVOZDFHGVSTSIP-ICFOKQHNSA-O
• XLogP: 10.02
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 35
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.02
LogP ≤ 5	10.02
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-[3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138300825) is 2-[hydroxy-[3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is XVOZDFHGVSTSIP-ICFOKQHNSA-O. The full InChI is InChI=1S/C38H77N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-37(41)36(35-46-47(43,44)45-34-33-40(3,4)5)39-38(42)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h15,17,36-37,41H,6-14,16,18-35H2,1-5H3,(H-,39,42,43,44)/p+1/b17-15-.

What are the key properties of 2-[hydroxy-[3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 690.02 g/mol, XLogP of 10.02, 35 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138300825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).