[dimethyl(octadec-9-enoyl)azaniumyl] ethyl phosphate

C22H44NO5P — CID 173334178

IUPAC[dimethyl(octadec-9-enoyl)azaniumyl] ethyl phosphate
SMILESCCCCCCCCC=CCCCCCCCC(=O)[N+](C)(C)OP(=O)([O-])OCC
InChIInChI=1S/C22H44NO5P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23(3,4)28-29(25,26)27-6-2/h13-14H,5-12,15-21H2,1-4H3
InChIKeyKLLVZAOAXYOJOF-UHFFFAOYSA-N
MW433.57 g/mol
LogP6.06
Rot. Bonds19

About [dimethyl(octadec-9-enoyl)azaniumyl] ethyl phosphate

[dimethyl(octadec-9-enoyl)azaniumyl] ethyl phosphate (PubChem CID 173334178) has the molecular formula C22H44NO5P and a molecular weight of 433.57 g/mol. Its IUPAC name is [dimethyl(octadec-9-enoyl)azaniumyl] ethyl phosphate.

Molecular Properties

Compound Name[dimethyl(octadec-9-enoyl)azaniumyl] ethyl phosphate
PubChem CID173334178
Molecular FormulaC22H44NO5P
Molecular Weight433.57 g/mol
Exact Mass433.30
IUPAC Name[dimethyl(octadec-9-enoyl)azaniumyl] ethyl phosphate
SMILESCCCCCCCCC=CCCCCCCCC(=O)[N+](C)(C)OP(=O)([O-])OCC
InChIInChI=1S/C22H44NO5P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23(3,4)28-29(25,26)27-6-2/h13-14H,5-12,15-21H2,1-4H3
InChIKeyKLLVZAOAXYOJOF-UHFFFAOYSA-N
XLogP6.06
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

tris(trimethyl-[(Z)-octadec-9-enoyl]azanium);phosphate
CID 174779295
[dimethyl-[(E)-nonadec-10-enyl]azaniumyl] ethyl phosphate
CID 175593725
aluminum tris(ethyl octadec-9-enyl phosphate)
CID 173300326
trimethyl(octadec-9-enoyl)azanium hydroxide
CID 173182408
dihydroxy-methyl-octadec-9-enoylazanium chloride
CID 173430106
potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate
CID 71309848
ethyl (tributylazaniumyl) phosphate
CID 154360962
[(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922700
[(Z)-tetracos-15-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922751
[ethoxy-[(E)-octadec-9-enoxy]phosphoryl]oxy-trimethylazanium
CID 175593727
(Z)-N,N-diethyloctadec-9-enamide;phosphoric acid
CID 172720663
dibutyl-di(octadec-9-enoyl)azanium bromide
CID 173436023

Frequently Asked Questions

What is the IUPAC name of [dimethyl(octadec-9-enoyl)azaniumyl] ethyl phosphate?
The IUPAC name of [dimethyl(octadec-9-enoyl)azaniumyl] ethyl phosphate (CID 173334178) is [dimethyl(octadec-9-enoyl)azaniumyl] ethyl phosphate.
What is the SMILES notation for [dimethyl(octadec-9-enoyl)azaniumyl] ethyl phosphate?
The canonical SMILES for [dimethyl(octadec-9-enoyl)azaniumyl] ethyl phosphate is CCCCCCCCC=CCCCCCCCC(=O)[N+](C)(C)OP(=O)([O-])OCC.
What is the InChIKey of [dimethyl(octadec-9-enoyl)azaniumyl] ethyl phosphate?
The InChIKey is KLLVZAOAXYOJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44NO5P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23(3,4)28-29(25,26)27-6-2/h13-14H,5-12,15-21H2,1-4H3.
What are the key properties of [dimethyl(octadec-9-enoyl)azaniumyl] ethyl phosphate?
[dimethyl(octadec-9-enoyl)azaniumyl] ethyl phosphate has a molecular weight of 433.57 g/mol, XLogP of 6.06, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl(octadec-9-enoyl)azaniumyl] ethyl phosphate is sourced from PubChem (CID 173334178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).