4-Amino-4a(2)-[2-[5-hydroxy-3-methyl-1-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]-1H-pyrazol-4-yl]diazenyl][1,1a(2)-biphenyl]-2,2a(2)-disulfonic acid
Basic information
- CAS
1180493-27-9- Standard SMILES
Cc1[nH]n(-c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c(=O)c1N=Nc1ccc(-c2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1- InChIKey
RKEZRQINUVVGCT-UHFFFAOYSA-N- Molecular formula
- C24H23N5O13S4
- Average molar mass
- 717.7 g/mol
- Monoisotopic mass
- 717.0175205
Names & identifiers
- Preferred name
- 4-Amino-4a(2)-[2-[5-hydroxy-3-methyl-1-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]-1H-pyrazol-4-yl]diazenyl][1,1a(2)-biphenyl]-2,2a(2)-disulfonic acid
- IUPAC
- 5-amino-2-[4-[[5-methyl-3-oxo-2-[4-(2-sulfooxyethylsulfonyl)phenyl]-1H-pyrazol-4-yl]diazenyl]-2-sulfophenyl]benzenesulfonic acid
Names & synonyms
DTXSID3011015911180493-27-94-Amino-4a(2)-[2-[5-hydroxy-3-methyl-1-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]-1H-pyrazol-4-yl]diazenyl][1,1a(2)-biphenyl]-2,2a(2)-disulfonic acid
Database identifiers
- CAS
1180493-27-9- PubChem CID
- 165366604
- DTXSID
DTXSID301101591
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 323 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 11
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,630
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Compound notes
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