2-methyl-N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,3-benzothiazol-6-amine
Basic information
- CAS
106443-79-2- Standard SMILES
Cc1nc2ccc(NC=CC3=[N+](C)c4ccccc4C3(C)C)cc2s1- InChIKey
RKKMFFBDLCJFIV-UHFFFAOYSA-O- Molecular formula
- C21H22N3S+
- Average molar mass
- 348.5 g/mol
- Monoisotopic mass
- 348.15344389
Names & identifiers
- Preferred name
- 2-methyl-N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,3-benzothiazol-6-amine
- IUPAC
- 2-methyl-N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,3-benzothiazol-6-amine
Names & synonyms
DTXSID001033911106443-79-21,3,3-Trimethyl-2-{2-[(2-methyl-1,3-benzothiazol-6-yl)amino]ethenyl}-3H-indolium
Database identifiers
- CAS
106443-79-2- PubChem CID
- 4660809
- DTXSID
DTXSID001033911- Nikkaji
- J430.130G
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 56.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 1
- Complexity
- 567
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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