Basic information
- CAS
6550-57-8- Standard SMILES
CN(C)CCNCC1=Nc2ccccc2Sc2ccc(Cl)cc21- InChIKey
LGFFMPBXQOPBMN-UHFFFAOYSA-N- Molecular formula
- C18H20ClN3S
- Average molar mass
- 345.9 g/mol
- Monoisotopic mass
- 345.1066465
Names & identifiers
- Preferred name
- Dibenzo(b,f)(1,4)thiazepine, 2-chloro-11-((2-dimethylaminoethyl)methylamino)-
- IUPAC
- N-[(8-chlorobenzo[b][1,4]benzothiazepin-6-yl)methyl]-N',N'-dimethylethane-1,2-diamine
- English name
- 2-Chloro-11-[[2-(dimethylamino)ethyl]methylamino]dibenzo[b,f][1,4]thiazepine
- Molecular formula
- C18H20ClN3S
- Molecular weight
- 345.89
Names & synonyms
BRN 1087813DIBENZO(b,f)(1,4)THIAZEPINE, 2-CHLORO-11-((2-DIMETHYLAMINOETHYL)METHYLAMINO)-6550-57-8DTXSID702158062-Chloro-11-((2-dimethylaminoethyl)methylamino)dibenzo(b,f)(1,4)thiazepineRefChem:337127DTXCID60138297N~2~-[(2-Chlorodibenzo[b,f][1,4]thiazepin-11-yl)methyl]-N~1~,N~1~-dimethylethane-1,2-diamine2-Chloro-11-[[2-(dimethylamino)ethyl]methylamino]dibenzo[b,f][1,4]thiazepine1,2-Ethanediamine, N-(2-chlorodibenzo[b,f][1,4]thiazepin-11-yl)-N,N',N'-trimethyl- (9CI)
Database identifiers
- CAS
6550-57-8- PubChem CID
- 23045
- DTXSID
DTXSID70215806
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 52.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 415
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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