Basic information
- CAS
60666-36-6- Standard SMILES
CC[NH+](CC)CCn1c2ccc(CO)c3c2c([n+]1[O-])-c1ccc(Cl)cc1S3.CS(=O)(=O)[O-]- InChIKey
FCSYJLCVFKBMAO-UHFFFAOYSA-N- Molecular formula
- C21H26ClN3O5S2
- Average molar mass
- 500 g/mol
- Monoisotopic mass
- 499.100241
Names & identifiers
- Preferred name
- 2H-(1)Benzothiopyrano(4,3,2-cd)indazole-5-methanol, 8-chloro-2-(2-(diethylamino)ethyl)-, N-oxide, monomethanesulfonate (salt)
- IUPAC
- 2-[5-chloro-10-(hydroxymethyl)-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-4 N-Oxide methanesulfonate2H-(1)Benzothiopyrano(4,3,2-cd)indazole-5-methanol, 8-chloro-2-(2-(diethylamino)ethyl)-, N-oxide, monomethanesulfonate (salt)60666-36-6DTXSID602094762-[8-Chloro-5-(hydroxymethyl)-1-oxo-2H-1lambda~5~-[1]benzothiopyrano[4,3,2-cd]indazol-2-yl]-N,N-diethylethan-1-aminium methanesulfonate
Database identifiers
- CAS
60666-36-6- PubChem CID
- 43392
- DTXSID
DTXSID60209476
Properties
Computed structural properties
- Topological polar surface area
- 146 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 591
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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