Basic information
- CAS
7168-18-5- Standard SMILES
CCCCCCCC[N+](C)(C)COc1ccc(Cl)cc1Cl.Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)[O-])c1- InChIKey
GQCIBLGQUDFKGX-UHFFFAOYSA-M- Molecular formula
- C31H41Cl2N3O7S2
- Average molar mass
- 702.7 g/mol
- Monoisotopic mass
- 701.1762984
Names & identifiers
- Preferred name
- 5-Amino-2-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonate;(2,4-dichlorophenoxy)methyl-dimethyl-octylazanium
- IUPAC
- 5-amino-2-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonate;(2,4-dichlorophenoxy)methyl-dimethyl-octylazanium
Names & synonyms
orb1986270SCHEMBL1815392NS00080919
Database identifiers
- CAS
7168-18-5- PubChem CID
- 71847
Properties
Computed structural properties
- Topological polar surface area
- 190 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 13
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 925
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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