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IUPAC name:
Quaternary ammonium compounds, di-C12-18-alkyldimethyl, chlorides

Inventory

EC number:
269-924-1
EC name:
Quaternary ammonium compounds, di-C12-18-alkyldimethyl, chlorides
CAS number:
68391-05-9
Description:
This substance is identified by SDA Substance Name: C12-C18 dialkyl dimethyl ammonium chloride and SDA Reporting Number: 16-047-00.
CAS number:
68391-05-9
Synonyms
Names:
Quarternary ammonium compounds, dicoco alkyldimethyl, chlorides
Identifier:
IUPAC name
dimethylditetradecylazanium chloride; Quaternary ammonium compounds, di-C12-18-alkyldimethyl
Identifier:
other: Molecular formula
C30H64ClN
Identifier:
other: SMILES notation
CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC.[Cl-]
Identifier:
other: InChl
InChI=1S/C30H64N.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31(3,4)30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-30H2,1-4H3;1H/q+1;/p-1
Identifier:
other: SMILES notation
Not applicable
Identifier:
other: Molecular formula
R2Me2N(+)Cl(-) whereas R = mainly C12-18 (even numbered)
N-C12-C18(even numbered)-alkyl-N,N-dimethyl-C12-C18(even numbered)-alkyl-1-aminium chloride

Molecular and structural information

Molecular formula:
Substance is an UVCB (representative molecular formula for 2 major constituents: C12-C12 DAQ: C26H56CL1N1; C18-C18 DAQ: C38H80CL1N1)
Molecular weight:
> 362.09 - < 587
SMILES notation:
Substance is an UVCB; representative SMILES for 2 major constituents:
C12-C12 DAQ: [Cl-].CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC
C18-C18 DAQ: [Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC
InChl:
Substance is an UVCB; representative InChI for 2 major constituents:
C12-C12 DAQ: InChI=1S/C26H56N.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2;/h5-26H2,1-4H3;1H/q+1;/p-1
C18-C18 DAQ: InChI=1S/C38H80N.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-38H2,1-4H3;1H/q+1;/p-1
Structural formula:
Chemical structure

Related substances

Identifier:
CAS number
Identity:
61789-77-3

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