Dibenzo(b,f)thiepin-10-carbonitrile, 10,11-dihydro-10-(2-(dimethylamino)ethyl)-, ethanedioate (1:1)
Basic information
- CAS
87033-55-4- Standard SMILES
C[NH+](C)CCC1(C#N)Cc2ccccc2Sc2ccccc21.O=C([O-])C(=O)O- InChIKey
VXUIKAAVZJSEDO-UHFFFAOYSA-N- Molecular formula
- C21H22N2O4S
- Average molar mass
- 398.5 g/mol
- Monoisotopic mass
- 398.13002836
Names & identifiers
- Preferred name
- Dibenzo(b,f)thiepin-10-carbonitrile, 10,11-dihydro-10-(2-(dimethylamino)ethyl)-, ethanedioate (1:1)
- IUPAC
- 2-(5-cyano-6H-benzo[b][1]benzothiepin-5-yl)ethyl-dimethylazanium;2-hydroxy-2-oxoacetate
Names & synonyms
10-(2-Dimethylaminoethyl)-10,11-dihydrodibenzo(b,f)thiepin-10-carbonitrile hydrogen oxalate87033-55-4Dibenzo(b,f)thiepin-10-carbonitrile, 10,11-dihydro-10-(2-(dimethylamino)ethyl)-, ethanedioate (1:1)RefChem:337168
Database identifiers
- CAS
87033-55-4- PubChem CID
- 55588
Properties
Computed structural properties
- Topological polar surface area
- 131 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 504
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Compound notes
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