[dimethyl-[(E)-nonadec-10-enyl]azaniumyl] ethyl phosphate

C23H48NO4P — CID 175593725

IUPAC[dimethyl-[(E)-nonadec-10-enyl]azaniumyl] ethyl phosphate
SMILESCCCCCCCC/C=C/CCCCCCCCC[N+](C)(C)OP(=O)([O-])OCC
InChIInChI=1S/C23H48NO4P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(3,4)28-29(25,26)27-6-2/h13-14H,5-12,15-23H2,1-4H3/b14-13+
InChIKeyXNQYLHAPXTZWPP-BUHFOSPRSA-N
MW433.61 g/mol
LogP6.93
Rot. Bonds21

About [dimethyl-[(E)-nonadec-10-enyl]azaniumyl] ethyl phosphate

[dimethyl-[(E)-nonadec-10-enyl]azaniumyl] ethyl phosphate (PubChem CID 175593725) has the molecular formula C23H48NO4P and a molecular weight of 433.61 g/mol. Its IUPAC name is [dimethyl-[(E)-nonadec-10-enyl]azaniumyl] ethyl phosphate.

Molecular Properties

Compound Name[dimethyl-[(E)-nonadec-10-enyl]azaniumyl] ethyl phosphate
PubChem CID175593725
Molecular FormulaC23H48NO4P
Molecular Weight433.61 g/mol
Exact Mass433.33
IUPAC Name[dimethyl-[(E)-nonadec-10-enyl]azaniumyl] ethyl phosphate
SMILESCCCCCCCC/C=C/CCCCCCCCC[N+](C)(C)OP(=O)([O-])OCC
InChIInChI=1S/C23H48NO4P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(3,4)28-29(25,26)27-6-2/h13-14H,5-12,15-23H2,1-4H3/b14-13+
InChIKeyXNQYLHAPXTZWPP-BUHFOSPRSA-N
XLogP6.93
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.61
LogP ≤ 56.93
H-Bond Donors ≤ 50
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [dimethyl-[(E)-nonadec-10-enyl]azaniumyl] ethyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[dimethyl(octadec-9-enoyl)azaniumyl] ethyl phosphate
CID 173334178
aluminum tris(ethyl octadec-9-enyl phosphate)
CID 173300326
[(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922700
[(Z)-tetracos-15-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922751
ethyl (tributylazaniumyl) phosphate
CID 154360962
[ethoxy-[(E)-octadec-9-enoxy]phosphoryl]oxy-trimethylazanium
CID 175593727
[(2R)-2-hydroxy-3-[(E)-octadec-4-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177469489
trimethyl-[(E)-octadec-9-enyl]azanium hydroxide
CID 87880829
dimethyl-bis(octadec-9-enyl)azanium hydroxide
CID 173237663
tris(trimethyl-[(Z)-octadec-9-enoyl]azanium);phosphate
CID 174779295
1-[hydroxy(icos-4-enoxy)phosphoryl]propyl-trimethylazanium
CID 91148940
tris(trimethyl(undecyl)azanium);phosphate
CID 175157194

Frequently Asked Questions

What is the IUPAC name of [dimethyl-[(E)-nonadec-10-enyl]azaniumyl] ethyl phosphate?
The IUPAC name of [dimethyl-[(E)-nonadec-10-enyl]azaniumyl] ethyl phosphate (CID 175593725) is [dimethyl-[(E)-nonadec-10-enyl]azaniumyl] ethyl phosphate.
What is the SMILES notation for [dimethyl-[(E)-nonadec-10-enyl]azaniumyl] ethyl phosphate?
The canonical SMILES for [dimethyl-[(E)-nonadec-10-enyl]azaniumyl] ethyl phosphate is CCCCCCCC/C=C/CCCCCCCCC[N+](C)(C)OP(=O)([O-])OCC.
What is the InChIKey of [dimethyl-[(E)-nonadec-10-enyl]azaniumyl] ethyl phosphate?
The InChIKey is XNQYLHAPXTZWPP-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H48NO4P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(3,4)28-29(25,26)27-6-2/h13-14H,5-12,15-23H2,1-4H3/b14-13+.
What are the key properties of [dimethyl-[(E)-nonadec-10-enyl]azaniumyl] ethyl phosphate?
[dimethyl-[(E)-nonadec-10-enyl]azaniumyl] ethyl phosphate has a molecular weight of 433.61 g/mol, XLogP of 6.93, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl-[(E)-nonadec-10-enyl]azaniumyl] ethyl phosphate is sourced from PubChem (CID 175593725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).