Piperazine, 1-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-4-(2-(1,3-dioxolan-2-yl)ethyl)-, (Z)-2-butenedioate (1:1)
Basic information
- CAS
39889-99-1- Standard SMILES
CSc1ccc2c(c1)C(N1CCN(CCC3OCCO3)CC1)Cc1ccccc1S2.O=C(O)/C=C/C(=O)O- InChIKey
ZSQWMPLVTMLDGB-WLHGVMLRSA-N- Molecular formula
- C28H34N2O6S2
- Average molar mass
- 558.7 g/mol
- Monoisotopic mass
- 558.18582916
Names & identifiers
- Preferred name
- Piperazine, 1-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-4-(2-(1,3-dioxolan-2-yl)ethyl)-, (Z)-2-butenedioate (1:1)
- IUPAC
- (E)-but-2-enedioic acid;1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Names & synonyms
39889-99-1Piperazine, 1-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-4-(2-(1,3-dioxolan-2-yl)ethyl)-, (Z)-2-butenedioate (1:1)RefChem:1095735
Database identifiers
- CAS
39889-99-1- PubChem CID
- 6445679
Properties
Computed structural properties
- Topological polar surface area
- 150 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 7
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 658
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Compound notes
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