[1-[(Z)-octadec-9-enoxy]-3-(2-oxopropylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate

C29H59N2O6P — CID 88669128

About [1-[(Z)-octadec-9-enoxy]-3-(2-oxopropylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate

[1-[(Z)-octadec-9-enoxy]-3-(2-oxopropylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 88669128) has the molecular formula C29H59N2O6P and a molecular weight of 562.77 g/mol. Its IUPAC name is [1-[(Z)-octadec-9-enoxy]-3-(2-oxopropylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [1-[(Z)-octadec-9-enoxy]-3-(2-oxopropylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 88669128
• Molecular Formula: C29H59N2O6P
• Molecular Weight: 562.77 g/mol
• Exact Mass: 562.41
• IUPAC Name: [1-[(Z)-octadec-9-enoxy]-3-(2-oxopropylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCC/C=C\CCCCCCCCOCC(CNCC(C)=O)OP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C29H59N2O6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-35-27-29(26-30-25-28(2)32)37-38(33,34)36-24-22-31(3,4)5/h13-14,29-30H,6-12,15-27H2,1-5H3/b14-13-
• InChIKey: GIVKHABWELVTFY-YPKPFQOOSA-N
• XLogP: 5.80
• TPSA: 96.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.77
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 [1-[(Z)-octadec-9-enoxy]-3-(2-oxopropylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [1-[(Z)-octadec-9-enoxy]-3-(2-oxopropylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate (CID 88669128) is [1-[(Z)-octadec-9-enoxy]-3-(2-oxopropylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [1-[(Z)-octadec-9-enoxy]-3-(2-oxopropylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [1-[(Z)-octadec-9-enoxy]-3-(2-oxopropylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C\CCCCCCCCOCC(CNCC(C)=O)OP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [1-[(Z)-octadec-9-enoxy]-3-(2-oxopropylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is GIVKHABWELVTFY-YPKPFQOOSA-N. The full InChI is InChI=1S/C29H59N2O6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-35-27-29(26-30-25-28(2)32)37-38(33,34)36-24-22-31(3,4)5/h13-14,29-30H,6-12,15-27H2,1-5H3/b14-13-.

What are the key properties of [1-[(Z)-octadec-9-enoxy]-3-(2-oxopropylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?

[1-[(Z)-octadec-9-enoxy]-3-(2-oxopropylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 562.77 g/mol, XLogP of 5.80, 28 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-octadec-9-enoxy]-3-(2-oxopropylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 88669128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).