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