1-Piperazineethanol, 4-(6,11-dihydro-11-phenyldibenzo(b,e)thiepin-3-yl)-, (Z)-2-butenedioate, hydrate (2:4:5)
Basic information
- CAS
84964-52-3- Standard SMILES
O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.OCCN1CCN(c2ccc3c(c2)SCc2ccccc2C3c2ccccc2)CC1- InChIKey
VJIRVKYQTXRHOE-ASUDMWQQSA-N- Molecular formula
- C34H36N2O9S
- Average molar mass
- 648.7 g/mol
- Monoisotopic mass
- 648.2141519
Names & identifiers
- Preferred name
- 1-Piperazineethanol, 4-(6,11-dihydro-11-phenyldibenzo(b,e)thiepin-3-yl)-, (Z)-2-butenedioate, hydrate (2:4:5)
- IUPAC
- bis((E)-but-2-enedioic acid);2-[4-(11-phenyl-6,11-dihydrobenzo[c][1]benzothiepin-3-yl)piperazin-1-yl]ethanol
- English name
- 1-Piperazineethanol, 4-(6,11-dihydro-11-phenyldibenzo(b,e)thiepin-3-yl )-, (Z)-2-butenedioate, hydrate (2:4:5)
- Molecular formula
- 2C26H28N2OS.4C4H4O4.5H2O
- Molecular weight
- 1387.53
Names & synonyms
84964-52-31-Piperazineethanol, 4-(6,11-dihydro-11-phenyldibenzo(b,e)thiepin-3-yl)-, (Z)-2-butenedioate, hydrate (2:4:5)RefChem:10565823-(4-(2-Hydroxyethyl)piperazino)-11-phenyl-6,11-dihydrodibenzo(b,e)thiepin bismaleate hydrate1-Piperazineethanol, 4-(6,11-dihydro-11-phenyldibenzo(b,e)thiepin-3-yl )-, (Z)-2-butenedioate, hydrate (2:4:5)
Database identifiers
- CAS
84964-52-3- PubChem CID
- 6448288
Properties
Computed structural properties
- Topological polar surface area
- 201 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 8
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 650
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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