Basic information
- CAS
51724-29-9- Standard SMILES
CCOC(=O)Nc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2.CS(=O)(=O)O.CS(=O)(=O)O- InChIKey
JQCATVKDJZXLNP-UHFFFAOYSA-N- Molecular formula
- C24H35N3O8S3
- Average molar mass
- 589.8 g/mol
- Monoisotopic mass
- 589.1586286
Names & identifiers
- Preferred name
- Carbamic acid, (10,11-dihydro-11-(4-methyl-1-piperazinyl)dibenzo(b,f)thiepin-2-yl)-, ethyl ester, dimethanesulfonate
- IUPAC
- ethyl N-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]carbamate;methanesulfonic acid
Names & synonyms
51724-29-9Carbamic acid, (10,11-dihydro-11-(4-methyl-1-piperazinyl)dibenzo(b,f)thiepin-2-yl)-, ethyl ester, dimethanesulfonateRefChem:331785DTXSID20966013Methanesulfonic acid--ethyl hydrogen [11-(4-methylpiperazin-1-yl)-10,11-dihydrodibenzo[b,f]thiepin-2-yl]carbonimidate (2/1)
Database identifiers
- CAS
51724-29-9- PubChem CID
- 40108
- DTXSID
DTXSID20966013
Properties
Computed structural properties
- Topological polar surface area
- 196 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 4
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 618
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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