Piperazine, 1-(3-chloro-6,7-dihydro-5H-dibenzo(b,g)thiocin-5-yl)-4-methyl-, (Z)-2-butenedioate, hydrate (2:4:1)
Basic information
- CAS
74801-58-4- Standard SMILES
CN1CCN(C2CCc3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O- InChIKey
VHMDAXZTUYBWGM-LVEZLNDCSA-N- Molecular formula
- C28H31ClN2O8S
- Average molar mass
- 591.1 g/mol
- Monoisotopic mass
- 590.1489648
Names & identifiers
- Preferred name
- Piperazine, 1-(3-chloro-6,7-dihydro-5H-dibenzo(b,g)thiocin-5-yl)-4-methyl-, (Z)-2-butenedioate, hydrate (2:4:1)
- IUPAC
- bis((E)-but-2-enedioic acid);1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl)-4-methylpiperazine
Names & synonyms
Piperazine, 1-(3-chloro-6,7-dihydro-5H-dibenzo(b,g)thiocin-5-yl)-4-methyl-, (Z)-2-butenedioate, hydrate (2:4:1)74801-58-4RefChem:1095849VUFB-123243-Chloro-5-(4-methylpiperazino)-6,7-dihydro-5H-dibenzo(b,g)thiocin dimaleate hemihydrate
Database identifiers
- CAS
74801-58-4- PubChem CID
- 6447422
Properties
Computed structural properties
- Topological polar surface area
- 181 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 5
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 531
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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