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Reference substances

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IUPAC name:
Imidazolium compounds, 2-(C9-19 and C9-19-unsatd. alkyl)-1-[(C10-20 and C10-20-unsatd. amido)ethyl]-4,5-dihydro-1-Me, Me sulfates

Inventory

EC number:
296-019-9
EC name:
Imidazolium compounds, 2-(C9-19 and C9-19-unsatd. alkyl)-1-[(C10-20 and C10-20-unsatd. amido)ethyl]-4,5-dihydro-1-Me, Me sulfates
CAS number:
92201-88-2
CAS number:
92201-88-2
Synonyms
Names:
Identifier:
INCI name
Quaternium 72
Identifier:
INCI name
Quaternium 87
Identifier:
other: Carbon chain descriptor based name:
Fatty acids, C16 and C18-unsatd. (even numbered), reaction products with diethylenetriamine, di-Me sulfate-quaternized

Molecular and structural information

Molecular formula:
Molecular formula of major constituents:
C38H77N3O5S1 (C16 carbon chain)
C42H81N3O5S1 (C18:1 carbon chain)
Molecular weight:
ca. 256.43 - ca. 740.19
SMILES notation:
SMILES of major constituents:
COS([O-])(=O)=O.CCCCCCCCCCCCCCCC(=O)NCC[N+]1(C)CCN=C1CCCCCCCCCCCCCCC (SMILES for C16 carbon chain)
COS([O-])(=O)=O.CCCCCCCCC=CCCCCCCCC(=O)NCC[N+]1(C)CCN=C1CCCCCCCC=CCCCCCCCC (SMILES for C18:1 carbon chain)
InChl:
InChI of major constituents:
InChI=1S/C37H73N3O.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-36-38-32-34-40(36,3)35-33-39-37(41)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h4-35H2,1-3H3;1H3,(H,2,3,4) (InChI for C16 carbon chain)
InChI=1S/C41H77N3O.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-42-36-38-44(40,3)39-37-43-41(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h18-21H,4-17,22-39H2,1-3H3;1H3,(H,2,3,4)/b20-18+,21-19+ (InChI for C18:1 carbon chain)
Structural formula:
Chemical structure

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