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Reference substances

Reference substances

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General information

Inventory

EC number:
205-351-5
EC name:
Benzododecinium chloride
CAS number:
139-07-1

No inventory information available

Reference substance information

IUPAC name:
Benzenemethanaminium, N-dodecyl-N,N-dimethyl-, chloride
Synonyms
Names:
Benzenemethanaminium, N-dodecyl-N,N-dimethyl-, chloride
Identifier:
IUPAC name
N-benzyl-N,N-dimethyldodecan-1-aminium chloride
Identifier:
IUPAC name
benzododecinium chloride
Identifier:
other: InChl
InChI=1/C21H38N.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1
Identifier:
other: SMILES notation
[Cl-].CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1

CAS information

CAS number:
139-07-1

Molecular and structural information

Molecular formula:
C21H38N.Cl
Molecular weight:
ca. 339.986
SMILES notation:
[Cl-].c1ccccc1C[N+](C)(CCCCCCCCCCCC)C
InChl:
InChI=1S/C21H38N.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1
Structural formula:
Chemical structure