Basic information
- CAS
63148-86-7- Standard SMILES
CCn1c(/C=C/Nc2ccccc2)[n+](CCC(C)S(=O)(=O)[O-])c2cc(Cl)c(Cl)cc21- InChIKey
FQBBPSDOXCQKMM-UHFFFAOYSA-N- Molecular formula
- C21H23Cl2N3O3S
- Average molar mass
- 468.4 g/mol
- Monoisotopic mass
- 467.0837182
Overview
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Names & identifiers
- Preferred name
- 4-[2-[(E)-2-anilinoethenyl]-5,6-dichloro-3-ethylbenzimidazol-1-ium-1-yl]butane-2-sulfonate
- IUPAC
- 4-[2-[(E)-2-anilinoethenyl]-5,6-dichloro-3-ethylbenzimidazol-1-ium-1-yl]butane-2-sulfonate
Database identifiers
- CAS
63148-86-7- PubChem CID
- 90474232
- Nikkaji
- J326.991D
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 86.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 668
Related reactions
0 records
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Compound notes
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