3-[2-[5-[[4-Chloro-6-[[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-5-[(1-oxopropyl)amino]-2,7-naphthalenedisulfonic acid
Basic information
- CAS
104256-91-9- Standard SMILES
CCC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cc(Nc4nc(Cl)nc(Nc5cccc(S(=O)(=O)CCOS(=O)(=O)O)c5)n4)ccc3S(=O)(=O)O)c(O)c12- InChIKey
IIGVDMHTKBXOOI-UHFFFAOYSA-N- Molecular formula
- C30H27ClN8O17S5
- Average molar mass
- 967.4 g/mol
- Monoisotopic mass
- 965.978625
Names & identifiers
- Preferred name
- 3-[2-[5-[[4-Chloro-6-[[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-5-[(1-oxopropyl)amino]-2,7-naphthalenedisulfonic acid
- IUPAC
- 3-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-5-(propanoylamino)naphthalene-2,7-disulfonic acid
Names & synonyms
SCHEMBL13880689DTXSID601361970104256-91-93-[2-[5-[[4-Chloro-6-[[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-5-[(1-oxopropyl)amino]-2,7-naphthalenedisulfonic acid
Database identifiers
- CAS
104256-91-9- PubChem CID
- 174196
- DTXSID
DTXSID601361970
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 440 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 24
- Rotatable bonds
- 16
- Heavy atoms
- 61
- Formal charge
- 0
- Complexity
- 2,130
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Compound notes
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