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Reference substances

Reference substances

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General information

Inventory

EC number:
221-106-5
EC name:
Mecetronium etilsulfate
CAS number:
3006-10-8

No inventory information available

Reference substance information

IUPAC name:
N-Ethyl-N,N-dimethyl-1-hexadecanaminium ethyl sulfate

Synonyms
Names:
N-ethyl-N,N-dimethylhexadecan-1-aminium ethyl sulfate
Identifier:
IUPAC name
hexadecylethyldimethylammonium ethyl sulphate
Identifier:
other: Molecular formula
C22H49NO4S
Identifier:
other: SMILES notation
C[N+](C)(CC)CCCCCCCCCCCCCCCC.[O-]S(=O)(=O)OCC
Identifier:
other: InChl
InChI=1/C20H44N.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2;1-2-6-7(3,4)5/h5-20H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1

CAS information

CAS number:
3006-10-8

Molecular and structural information

Molecular formula:
C20H44N.C2H5O4S
Molecular weight:
423
SMILES notation:
CCCCCCCCCCCCCCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-]
InChl:
InChI=1S/C20H44N.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2;1-2-6-7(3,4)5/h5-20H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
Structural formula:
Chemical structure