2-(methylazaniumyl)ethyl [(Z)-octadec-9-enyl] phosphate

C21H44NO4P — CID 6473783

IUPAC2-(methylazaniumyl)ethyl [(Z)-octadec-9-enyl] phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=O)([O-])OCC[NH2+]C
InChIInChI=1S/C21H44NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22-2/h10-11,22H,3-9,12-21H2,1-2H3,(H,23,24)/b11-10-
InChIKeyAKYXHVVGMUYTQZ-KHPPLWFESA-N
MW405.56 g/mol
LogP4.72
Rot. Bonds21

About 2-(methylazaniumyl)ethyl [(Z)-octadec-9-enyl] phosphate

2-(methylazaniumyl)ethyl [(Z)-octadec-9-enyl] phosphate (PubChem CID 6473783) has the molecular formula C21H44NO4P and a molecular weight of 405.56 g/mol. Its IUPAC name is 2-(methylazaniumyl)ethyl [(Z)-octadec-9-enyl] phosphate.

Molecular Properties

Compound Name2-(methylazaniumyl)ethyl [(Z)-octadec-9-enyl] phosphate
PubChem CID6473783
Molecular FormulaC21H44NO4P
Molecular Weight405.56 g/mol
Exact Mass405.30
IUPAC Name2-(methylazaniumyl)ethyl [(Z)-octadec-9-enyl] phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=O)([O-])OCC[NH2+]C
InChIInChI=1S/C21H44NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22-2/h10-11,22H,3-9,12-21H2,1-2H3,(H,23,24)/b11-10-
InChIKeyAKYXHVVGMUYTQZ-KHPPLWFESA-N
XLogP4.72
TPSA75.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methylazaniumyl)ethyl [(Z)-octadec-9-enyl] phosphate?
The IUPAC name of 2-(methylazaniumyl)ethyl [(Z)-octadec-9-enyl] phosphate (CID 6473783) is 2-(methylazaniumyl)ethyl [(Z)-octadec-9-enyl] phosphate.
What is the SMILES notation for 2-(methylazaniumyl)ethyl [(Z)-octadec-9-enyl] phosphate?
The canonical SMILES for 2-(methylazaniumyl)ethyl [(Z)-octadec-9-enyl] phosphate is CCCCCCCC/C=C\CCCCCCCCOP(=O)([O-])OCC[NH2+]C.
What is the InChIKey of 2-(methylazaniumyl)ethyl [(Z)-octadec-9-enyl] phosphate?
The InChIKey is AKYXHVVGMUYTQZ-KHPPLWFESA-N. The full InChI is InChI=1S/C21H44NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22-2/h10-11,22H,3-9,12-21H2,1-2H3,(H,23,24)/b11-10-.
What are the key properties of 2-(methylazaniumyl)ethyl [(Z)-octadec-9-enyl] phosphate?
2-(methylazaniumyl)ethyl [(Z)-octadec-9-enyl] phosphate has a molecular weight of 405.56 g/mol, XLogP of 4.72, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylazaniumyl)ethyl [(Z)-octadec-9-enyl] phosphate is sourced from PubChem (CID 6473783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).