1-Piperazinepropanol, 4-(8-chlorodibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate (1:1)

HCID 6445809

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Basic information

CAS: 41931-75-3
Standard SMILES: O=C(O)/C=C/C(=O)O.OCCCN1CCN(C2=Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: LGFKTPNJGMVTPX-WLHGVMLRSA-N
Molecular formula: C25H27ClN2O5S
Average molar mass: 503 g/mol
Monoisotopic mass: 502.1329208

Names & identifiers

Preferred name: 1-Piperazinepropanol, 4-(8-chlorodibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate (1:1)
IUPAC: (E)-but-2-enedioic acid;3-[4-(3-chlorobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol

Names & synonyms

1-Piperazinepropanol, 4-(8-chlorodibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate (1:1)41931-75-3RefChem:10566774-(8-Chlorodibenzo(b,f)thiepin-10-yl)-1-piperazinepropanol maleate8-Chloro-10-(4-(3-hydroxypropyl)piperazino)dibenzo(b,f)thiepin maleate

Database identifiers

CAS: 41931-75-3
PubChem CID: 6445809

Properties

Computed structural properties

Topological polar surface area: 127 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 8
Rotatable bonds: 6
Heavy atoms: 34
Formal charge: 0
Complexity: 613

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