C.I. Direct Brown 31
5-[[4-[4-[[2,6-diamino-3-[[8-hydroxy-3,6-disulfo-7-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-yl]diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
| Molecular Formula | C46H34N10O13S3 |
|---|---|
| Molecular Weight | 1031.0 g/mol |
| LogP | 7.8 |
| Topological Polar Surface Area | 417.0 A2 |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 23 |
| Rotatable Bonds | 13 |
| Exact Mass | 1030.1469 |
| Heavy Atoms | 72 |
| Complexity | 2330.0 |
Chemical Identifiers
| CAS Number | 25180-41-0 |
|---|---|
| SMILES | CC1=CC(=C(C(=C1N)N=NC2=CC=C(C=C2)C3=CC=C(C=C3)N=NC4=CC(=C(C=C4)O)C(=O)O)N)N=NC5=C(C=C6C=C(C(=C(C6=C5)O)N=NC7=CC=C(C8=CC=CC=C87)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O |
| InChIKey | SAIRNRIVDZZHPU-UHFFFAOYSA-N |
📖 Product Overview
C.I. Direct Brown 31 (CAS: 25180-41-0) is a chemical compound with molecular formula C46H34N10O13S3 and molecular weight 1031.0 g/mol. Its IUPAC systematic name is 5-[[4-[4-[[2,6-diamino-3-[[8-hydroxy-3,6-disulfo-7-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-yl]diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid.
SAIRNRIVDZZHPU-UHFFFAOYSA-N.
SMILES: CC1=CC(=C(C(=C1N)N=NC2=CC=C(C=C2)C3=CC=C(C=C3)N=NC4=CC(=C(C=C4)O)C(=O)O)N)N=NC5=C(C=C6C=C(C(=C(C6=C5)O)N=NC7=CC=C(C8=CC=CC=C87)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O.
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