heptadecyl(trimethyl)azanium;hydrogen sulfate

C20H45NO4S — CID 172690127

IUPACheptadecyl(trimethyl)azanium;hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCC[N+](C)(C)C.O=S(=O)([O-])O
InChIInChI=1S/C20H44N.H2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2,3)4;1-5(2,3)4/h5-20H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyBOLDCDFNAJLUFI-UHFFFAOYSA-M
MW395.65 g/mol
LogP5.57
Rot. Bonds16

About heptadecyl(trimethyl)azanium;hydrogen sulfate

heptadecyl(trimethyl)azanium;hydrogen sulfate (PubChem CID 172690127) has the molecular formula C20H45NO4S and a molecular weight of 395.65 g/mol. Its IUPAC name is heptadecyl(trimethyl)azanium;hydrogen sulfate.

Molecular Properties

Compound Nameheptadecyl(trimethyl)azanium;hydrogen sulfate
PubChem CID172690127
Molecular FormulaC20H45NO4S
Molecular Weight395.65 g/mol
Exact Mass395.31
IUPAC Nameheptadecyl(trimethyl)azanium;hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCC[N+](C)(C)C.O=S(=O)([O-])O
InChIInChI=1S/C20H44N.H2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2,3)4;1-5(2,3)4/h5-20H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyBOLDCDFNAJLUFI-UHFFFAOYSA-M
XLogP5.57
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.65
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

hexyl(trimethyl)azanium;hydrogen sulfate
CID 44721199
hexadecyl(trimethyl)azanium;hydrogen sulfate;methanamine
CID 174832870
lithium;methane;methanesulfonate;bis(trimethyl(octadecyl)azanium)
CID 160869131
didecyl(dimethyl)azanium;hydrogen sulfate
CID 11618701
butyl-dimethyl-octylazanium;hydrogen sulfate
CID 122481748
butyl(trihexadecyl)azanium;hydrogen sulfate
CID 140570198
azane;didecyl(dimethyl)azanium;hydrogen sulfate;sulfuric acid
CID 174851908
N,N-dimethylmethanamine;hexadecyl(trimethyl)azanium;methanesulfonic acid
CID 174627285
decyl(trimethyl)azanium;octane-1-sulfonate
CID 159252289
docosyl(trimethyl)azanium;heptane-1-sulfonic acid
CID 88671952
bis(hexadecyl(trimethyl)azanium);carbonate
CID 15617077
bis(trimethyl(tetradecyl)azanium);carbonate
CID 118467100

Frequently Asked Questions

What is the IUPAC name of heptadecyl(trimethyl)azanium;hydrogen sulfate?
The IUPAC name of heptadecyl(trimethyl)azanium;hydrogen sulfate (CID 172690127) is heptadecyl(trimethyl)azanium;hydrogen sulfate.
What is the SMILES notation for heptadecyl(trimethyl)azanium;hydrogen sulfate?
The canonical SMILES for heptadecyl(trimethyl)azanium;hydrogen sulfate is CCCCCCCCCCCCCCCCC[N+](C)(C)C.O=S(=O)([O-])O.
What is the InChIKey of heptadecyl(trimethyl)azanium;hydrogen sulfate?
The InChIKey is BOLDCDFNAJLUFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H44N.H2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2,3)4;1-5(2,3)4/h5-20H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of heptadecyl(trimethyl)azanium;hydrogen sulfate?
heptadecyl(trimethyl)azanium;hydrogen sulfate has a molecular weight of 395.65 g/mol, XLogP of 5.57, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl(trimethyl)azanium;hydrogen sulfate is sourced from PubChem (CID 172690127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).