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Reference substances

Reference substances

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General information

Inventory

EC number:
303-161-8
EC name:
4-[[2-[[2,5-dimethoxy-4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1,3-dioxobutyl]amino]-5-methoxy-2-methylbenzenesulphonic acid, sodium salt
CAS number:
94158-87-9

No inventory information available

Reference substance information

IUPAC name:
4-[[2-[[2,5-dimethoxy-4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1,3-dioxobutyl]amino]-5-methoxy-2-methylbenzenesulphonic acid, sodium salt
Synonyms
Names:
Benzenesulfonicacid,4-[[2-[[2,5-dimethoxy-4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-1,3-dioxobutyl]amino]-5-methoxy-2-methyl-,sodium salt (9CI)
Identifier:
CAS number
94158-87-9
Identifier:
other: Molecular formula
C22H27N3O14S3.xNa
Identifier:
other: InChl
InChI=1S/C22H27N3O14S3.2Na/c1-12-8-14(16(36-3)10-19(12)41(30,31)32)23-22(27)21(13(2)26)25-24-15-9-18(38-5)20(11-17(15)37-4)40(28,29)7-6-39-42(33,34)35;;/h8-11,21H,6-7H2,1-5H3,(H,23,27)(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2
Identifier:
other: SMILES notation
O=S(C(C=C1OC)=C(OC)C=C1/N=N/C(C(C)=O)C(NC2=C(OC)C=C(C(C)=C2)S(=O)(O[Na])=O)=O)(CCOS(=O)(O[Na])=O)=O

CAS information

CAS number:
94158-87-9

Molecular and structural information

Molecular formula:
C22H(27-x)N3NaxO14S3 x<=2
C22H27N3O14S3.xNa
Molecular weight:
> 653.6 - < 697.62
SMILES notation:
CC1=CC(=C(C=C1[S]([O-])(=O)=O)OC)NC(C(C(C)=O)N=NC2=CC(=C(C=C2OC)[S](CCO[S]([O-])(=O)=O)(=O)=O)OC)=O.[Na+].[Na+] as disodium salt
InChl:
InChI=1S/C22H27N3O14S3.2Na/c1-12-8-14(16(36-3)10-19(12)41(30,31)32)23-22(27)21(13(2)26)25-24-15-9-18(38-5)20(11-17(15)37-4)40(28,29)7-6-39-42(33,34)35;;/h8-11,21H,6-7H2,1-5H3,(H,23,27)(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2
as disodium salt
Structural formula:
Chemical structure