hexadecylsulfanyl-[2-(trimethylazaniumyl)ethoxy]phosphinate

C21H46NO3PS — CID 23641646

IUPAChexadecylsulfanyl-[2-(trimethylazaniumyl)ethoxy]phosphinate
SMILESCCCCCCCCCCCCCCCCSP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C21H46NO3PS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27-26(23,24)25-20-19-22(2,3)4/h5-21H2,1-4H3
InChIKeyGNVIGESUZAZBPC-UHFFFAOYSA-N
MW423.64 g/mol
LogP6.39
Rot. Bonds20

About hexadecylsulfanyl-[2-(trimethylazaniumyl)ethoxy]phosphinate

hexadecylsulfanyl-[2-(trimethylazaniumyl)ethoxy]phosphinate (PubChem CID 23641646) has the molecular formula C21H46NO3PS and a molecular weight of 423.64 g/mol. Its IUPAC name is hexadecylsulfanyl-[2-(trimethylazaniumyl)ethoxy]phosphinate.

Molecular Properties

Compound Namehexadecylsulfanyl-[2-(trimethylazaniumyl)ethoxy]phosphinate
PubChem CID23641646
Molecular FormulaC21H46NO3PS
Molecular Weight423.64 g/mol
Exact Mass423.29
IUPAC Namehexadecylsulfanyl-[2-(trimethylazaniumyl)ethoxy]phosphinate
SMILESCCCCCCCCCCCCCCCCSP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C21H46NO3PS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27-26(23,24)25-20-19-22(2,3)4/h5-21H2,1-4H3
InChIKeyGNVIGESUZAZBPC-UHFFFAOYSA-N
XLogP6.39
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.64
LogP ≤ 56.39
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

henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
2-[hexadecoxy(oxido)phosphinothioyl]oxyethyl-trimethylazanium;methane
CID 160707293
[(2R)-2-dodecoxy-3-octylsulfanylpropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177387854
3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978239
3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978552
tris(trimethyl(undecyl)azanium);phosphate
CID 175157194
tris(decyl(trimethyl)azanium);phosphate
CID 141403839
dibutyl phosphate;hexadecyl(trimethyl)azanium
CID 19078841
decyl(trimethyl)azanium;dioctyl phosphate
CID 170436179
bis(decyl(trimethyl)azanium);octyl phosphate
CID 170436231
[(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922700
4-(octadecylamino)butyl 2-(trimethylazaniumyl)ethyl phosphate
CID 13282785

Frequently Asked Questions

What is the IUPAC name of hexadecylsulfanyl-[2-(trimethylazaniumyl)ethoxy]phosphinate?
The IUPAC name of hexadecylsulfanyl-[2-(trimethylazaniumyl)ethoxy]phosphinate (CID 23641646) is hexadecylsulfanyl-[2-(trimethylazaniumyl)ethoxy]phosphinate.
What is the SMILES notation for hexadecylsulfanyl-[2-(trimethylazaniumyl)ethoxy]phosphinate?
The canonical SMILES for hexadecylsulfanyl-[2-(trimethylazaniumyl)ethoxy]phosphinate is CCCCCCCCCCCCCCCCSP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of hexadecylsulfanyl-[2-(trimethylazaniumyl)ethoxy]phosphinate?
The InChIKey is GNVIGESUZAZBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46NO3PS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27-26(23,24)25-20-19-22(2,3)4/h5-21H2,1-4H3.
What are the key properties of hexadecylsulfanyl-[2-(trimethylazaniumyl)ethoxy]phosphinate?
hexadecylsulfanyl-[2-(trimethylazaniumyl)ethoxy]phosphinate has a molecular weight of 423.64 g/mol, XLogP of 6.39, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecylsulfanyl-[2-(trimethylazaniumyl)ethoxy]phosphinate is sourced from PubChem (CID 23641646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).