Basic information
- CAS
35379-58-9- Standard SMILES
CCC(=C/c1sc2ccccc2[n+]1CCC(=O)O)/C=C1\Sc2ccccc2N1CCC(=O)[O-]- InChIKey
KDSIASSODAWJDE-UHFFFAOYSA-N- Molecular formula
- C25H24N2O4S2
- Average molar mass
- 480.6 g/mol
- Monoisotopic mass
- 480.1177496
Overview
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Names & identifiers
- Preferred name
- Hydrogen 3-(2-carboxylatoethyl)-2-(2-((3-(2-carboxylatoethyl)-3H-benzothiazol-2-ylidene)methyl)but-1-enyl)benzothiazolium
- IUPAC
- 3-[(2Z)-2-[(2Z)-2-[[3-(2-carboxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propanoate
Names & synonyms
Hydrogen 3-(2-carboxylatoethyl)-2-(2-((3-(2-carboxylatoethyl)-3H-benzothiazol-2-ylidene)methyl)but-1-enyl)benzothiazolium
Database identifiers
- CAS
35379-58-9- PubChem CID
- 5486504
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 781
Related reactions
0 records
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Compound notes
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