3-Ethyl-2-(2-((3-(3-sulphonatopropyl)-3H-benzothiazol-2-ylidene)methyl)but-1-enyl)-5-phenylbenzoxazolium
Basic information
- CAS
5529-89-5- Standard SMILES
CCC(=Cc1sc2ccccc2[n+]1CCCS(=O)(=O)[O-])C=C1Oc2ccc(-c3ccccc3)cc2N1CC- InChIKey
AXRIZLCXXQKAOQ-UHFFFAOYSA-N- Molecular formula
- C30H30N2O4S2
- Average molar mass
- 546.7 g/mol
- Monoisotopic mass
- 546.16469979
Names & identifiers
- Preferred name
- 3-Ethyl-2-(2-((3-(3-sulphonatopropyl)-3H-benzothiazol-2-ylidene)methyl)but-1-enyl)-5-phenylbenzoxazolium
- IUPAC
- 3-[2-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
Names & synonyms
5529-89-53-Ethyl-2-(2-((3-(3-sulphonatopropyl)-3H-benzothiazol-2-ylidene)methyl)but-1-enyl)-5-phenylbenzoxazoliumDTXSID20203793AXRIZLCXXQKAOQ-UHFFFAOYSA-NNS000437233-(2-{2-[(3-Ethyl-5-phenyl-1,3-benzoxazol-2(3H)-ylidene)methyl]but-1-en-1-yl}-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
Database identifiers
- CAS
5529-89-5- PubChem CID
- 3034873
- DTXSID
DTXSID20203793- EC Number
- 226-877-1
Properties
Computed structural properties
- XLogP
- 7.3
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 942
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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