hexadecyl(trimethyl)azanium;hydrogen sulfate;methanamine

C20H48N2O4S — CID 174832870

IUPAChexadecyl(trimethyl)azanium;hydrogen sulfate;methanamine
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.CN.O=S(=O)([O-])O
InChIInChI=1S/C19H42N.CH5N.H2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-2;1-5(2,3)4/h5-19H2,1-4H3;2H2,1H3;(H2,1,2,3,4)/q+1;;/p-1
InChIKeyIQHCCJAZUFPZKN-UHFFFAOYSA-M
MW412.68 g/mol
LogP4.75
Rot. Bonds15

About hexadecyl(trimethyl)azanium;hydrogen sulfate;methanamine

hexadecyl(trimethyl)azanium;hydrogen sulfate;methanamine (PubChem CID 174832870) has the molecular formula C20H48N2O4S and a molecular weight of 412.68 g/mol. Its IUPAC name is hexadecyl(trimethyl)azanium;hydrogen sulfate;methanamine.

Molecular Properties

Compound Namehexadecyl(trimethyl)azanium;hydrogen sulfate;methanamine
PubChem CID174832870
Molecular FormulaC20H48N2O4S
Molecular Weight412.68 g/mol
Exact Mass412.33
IUPAC Namehexadecyl(trimethyl)azanium;hydrogen sulfate;methanamine
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.CN.O=S(=O)([O-])O
InChIInChI=1S/C19H42N.CH5N.H2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-2;1-5(2,3)4/h5-19H2,1-4H3;2H2,1H3;(H2,1,2,3,4)/q+1;;/p-1
InChIKeyIQHCCJAZUFPZKN-UHFFFAOYSA-M
XLogP4.75
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.68
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
heptadecyl(trimethyl)azanium;hydrogen sulfate
CID 172690127
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 hexadecyl(trimethyl)azanium;hydrogen sulfate;methanamine?
The IUPAC name of hexadecyl(trimethyl)azanium;hydrogen sulfate;methanamine (CID 174832870) is hexadecyl(trimethyl)azanium;hydrogen sulfate;methanamine.
What is the SMILES notation for hexadecyl(trimethyl)azanium;hydrogen sulfate;methanamine?
The canonical SMILES for hexadecyl(trimethyl)azanium;hydrogen sulfate;methanamine is CCCCCCCCCCCCCCCC[N+](C)(C)C.CN.O=S(=O)([O-])O.
What is the InChIKey of hexadecyl(trimethyl)azanium;hydrogen sulfate;methanamine?
The InChIKey is IQHCCJAZUFPZKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H42N.CH5N.H2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-2;1-5(2,3)4/h5-19H2,1-4H3;2H2,1H3;(H2,1,2,3,4)/q+1;;/p-1.
What are the key properties of hexadecyl(trimethyl)azanium;hydrogen sulfate;methanamine?
hexadecyl(trimethyl)azanium;hydrogen sulfate;methanamine has a molecular weight of 412.68 g/mol, XLogP of 4.75, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl(trimethyl)azanium;hydrogen sulfate;methanamine is sourced from PubChem (CID 174832870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).