Basic information
- CAS
105936-74-1- Standard SMILES
Cc1c(Nc2nc(Cl)nc(Nc3cccc(S(=O)(=O)O)c3)n2)c(C)c(S(=O)(=O)O)c(C)c1Nc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O- InChIKey
OYYZSRVQTPSXRG-UHFFFAOYSA-N- Molecular formula
- C32H26ClN7O11S3
- Average molar mass
- 816.2 g/mol
- Monoisotopic mass
- 815.0540959
Overview
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Names & identifiers
- Preferred name
- Reactive Blue 49
- IUPAC
- 1-amino-4-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
Names & synonyms
Reactive Blue 49RefChem:878957Reactive Blue 491-amino-4-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acidSCHEMBL8986185DTXSID601099563105936-74-11-Amino-4-[[3-[[4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-2-anthracenesulfonic acid
Database identifiers
- CAS
105936-74-1- PubChem CID
- 166362
- DTXSID
DTXSID601099563- Nikkaji
- J968.133G
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 323 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 9
- Heavy atoms
- 54
- Formal charge
- 0
- Complexity
- 1,740
Related reactions
0 records
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Compound notes
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