2-[hexadecoxy(oxido)phosphinothioyl]oxyethyl-trimethylazanium;methane

C22H50NO3PS — CID 160707293

IUPAC2-[hexadecoxy(oxido)phosphinothioyl]oxyethyl-trimethylazanium;methane
SMILESC.CCCCCCCCCCCCCCCCOP([O-])(=S)OCC[N+](C)(C)C
InChIInChI=1S/C21H46NO3PS.CH4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-26(23,27)25-21-19-22(2,3)4;/h5-21H2,1-4H3;1H4
InChIKeyRRJWIFOUUHFQEA-UHFFFAOYSA-N
MW439.69 g/mol
LogP6.43
Rot. Bonds20

About 2-[hexadecoxy(oxido)phosphinothioyl]oxyethyl-trimethylazanium;methane

2-[hexadecoxy(oxido)phosphinothioyl]oxyethyl-trimethylazanium;methane (PubChem CID 160707293) has the molecular formula C22H50NO3PS and a molecular weight of 439.69 g/mol. Its IUPAC name is 2-[hexadecoxy(oxido)phosphinothioyl]oxyethyl-trimethylazanium;methane.

Molecular Properties

Compound Name2-[hexadecoxy(oxido)phosphinothioyl]oxyethyl-trimethylazanium;methane
PubChem CID160707293
Molecular FormulaC22H50NO3PS
Molecular Weight439.69 g/mol
Exact Mass439.32
IUPAC Name2-[hexadecoxy(oxido)phosphinothioyl]oxyethyl-trimethylazanium;methane
SMILESC.CCCCCCCCCCCCCCCCOP([O-])(=S)OCC[N+](C)(C)C
InChIInChI=1S/C21H46NO3PS.CH4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-26(23,27)25-21-19-22(2,3)4;/h5-21H2,1-4H3;1H4
InChIKeyRRJWIFOUUHFQEA-UHFFFAOYSA-N
XLogP6.43
TPSA41.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.69
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

potassium dihexoxy-oxido-sulfanylidene-λ5-phosphane
CID 23711665
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978552
3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978239
bis(dibutoxy-oxido-sulfanylidene-λ5-phosphane);lead(2+)
CID 88816119
bis(decyl(trimethyl)azanium);octyl phosphate
CID 170436231
decyl(trimethyl)azanium;dioctyl phosphate
CID 170436179
[(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922700
4-(octadecylamino)butyl 2-(trimethylazaniumyl)ethyl phosphate
CID 13282785
[(Z)-tetracos-15-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922751
hexadecylsulfanyl-[2-(trimethylazaniumyl)ethoxy]phosphinate
CID 23641646
tetradecoxy-[2-(trimethylazaniumyl)ethoxymethyl]phosphinate
CID 10960195

Frequently Asked Questions

What is the IUPAC name of 2-[hexadecoxy(oxido)phosphinothioyl]oxyethyl-trimethylazanium;methane?
The IUPAC name of 2-[hexadecoxy(oxido)phosphinothioyl]oxyethyl-trimethylazanium;methane (CID 160707293) is 2-[hexadecoxy(oxido)phosphinothioyl]oxyethyl-trimethylazanium;methane.
What is the SMILES notation for 2-[hexadecoxy(oxido)phosphinothioyl]oxyethyl-trimethylazanium;methane?
The canonical SMILES for 2-[hexadecoxy(oxido)phosphinothioyl]oxyethyl-trimethylazanium;methane is C.CCCCCCCCCCCCCCCCOP([O-])(=S)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hexadecoxy(oxido)phosphinothioyl]oxyethyl-trimethylazanium;methane?
The InChIKey is RRJWIFOUUHFQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46NO3PS.CH4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-26(23,27)25-21-19-22(2,3)4;/h5-21H2,1-4H3;1H4.
What are the key properties of 2-[hexadecoxy(oxido)phosphinothioyl]oxyethyl-trimethylazanium;methane?
2-[hexadecoxy(oxido)phosphinothioyl]oxyethyl-trimethylazanium;methane has a molecular weight of 439.69 g/mol, XLogP of 6.43, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hexadecoxy(oxido)phosphinothioyl]oxyethyl-trimethylazanium;methane is sourced from PubChem (CID 160707293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).