Basic information
- CAS
60666-35-5- Standard SMILES
CC[NH+](CC)CCn1c2ccc(C)c3c2c([n+]1[O-])-c1ccc(Cl)cc1S3.CS(=O)(=O)[O-]- InChIKey
WARNHTGIRQCHIB-UHFFFAOYSA-N- Molecular formula
- C21H26ClN3O4S2
- Average molar mass
- 484 g/mol
- Monoisotopic mass
- 483.1053264
Names & identifiers
- Preferred name
- 2H-(1)Benzothiopyrano(4,3,2-cd)indazole-2-ethanamine, 8-chloro-N,N-diethyl-5-methyl-, N-oxide,monomethanesulfonate
- IUPAC
- 2-(5-chloro-10-methyl-15-oxido-8-thia-14-aza-15-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethyl-diethylazanium;methanesulfonate
Names & synonyms
IA-3 N-oxide methanesulfonate2H-(1)Benzothiopyrano(4,3,2-cd)indazole-2-ethanamine, 8-chloro-N,N-diethyl-5-methyl-, N-oxide,monomethanesulfonate60666-35-5DTXSID002094752-(8-Chloro-5-methyl-1-oxo-2H-1lambda~5~-[1]benzothiopyrano[4,3,2-cd]indazol-2-yl)-N,N-diethylethan-1-aminium methanesulfonate
Database identifiers
- CAS
60666-35-5- PubChem CID
- 43391
- DTXSID
DTXSID00209475
Properties
Computed structural properties
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 573
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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