Hydrogen-2-(2-methyl-3-(3-(4-sulphonatobutyl)-3H-benzothiazol-2-ylidene)prop-1-enyl)-3-(4-sulphonatobutyl)benzothiazolium
Basic information
- CAS
25985-63-1- Standard SMILES
CC(=C/c1sc2ccccc2[n+]1CCCCS(=O)(=O)O)/C=C1/Sc2ccccc2N1CCCCS(=O)(=O)[O-]- InChIKey
KQZUEJLBXTXXQK-UHFFFAOYSA-N- Molecular formula
- C26H30N2O6S4
- Average molar mass
- 594.8 g/mol
- Monoisotopic mass
- 594.09867138
Overview
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Names & identifiers
- Preferred name
- Hydrogen-2-(2-methyl-3-(3-(4-sulphonatobutyl)-3H-benzothiazol-2-ylidene)prop-1-enyl)-3-(4-sulphonatobutyl)benzothiazolium
- IUPAC
- 4-[(2E)-2-[(Z)-2-methyl-3-[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
Names & synonyms
Hydrogen-2-(2-methyl-3-(3-(4-sulphonatobutyl)-3H-benzothiazol-2-ylidene)prop-1-enyl)-3-(4-sulphonatobutyl)benzothiazolium
Database identifiers
- CAS
25985-63-1- PubChem CID
- 136149286
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 189 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 11
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 1,050
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