Basic information
- CAS
1184961-40-7- Standard SMILES
COc1cc(N=Nc2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c(NC(C)=O)cc1Nc1nc(Cl)nc(Nc2ccc(C)cc2N)n1- InChIKey
OHMQGMUMWHVSRA-UHFFFAOYSA-N- Molecular formula
- C29H26ClN9O8S2
- Average molar mass
- 728.2 g/mol
- Monoisotopic mass
- 727.1034289
Names & identifiers
- Preferred name
- 3-[2-[2-(Acetylamino)-4-[[4-[(2-amino-4-methylphenyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-1,5-naphthalenedisulfonic acid
- IUPAC
- 3-[[2-acetamido-4-[[4-(2-amino-4-methylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid
Names & synonyms
DTXSID4011002391184961-40-73-[2-[2-(Acetylamino)-4-[[4-[(2-amino-4-methylphenyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-1,5-naphthalenedisulfonic acid
Database identifiers
- CAS
1184961-40-7- PubChem CID
- 165366397
- DTXSID
DTXSID401100239
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 277 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 10
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,390
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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