1-(o-Chlorophenyl)-4-(2-(alpha-(p-chlorophenyl)benzylthio)ethyl)piperazine oxalate

HCID 91037

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Basic information

CAS: 23905-00-2
Standard SMILES: Clc1ccc(C(SCCN2CCN(c3ccccc3Cl)CC2)c2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: PANUJQHPGAYGOI-UHFFFAOYSA-N
Molecular formula: C27H28Cl2N2O4S
Average molar mass: 547.5 g/mol
Monoisotopic mass: 546.1146839

Names & identifiers

Preferred name: 1-(o-Chlorophenyl)-4-(2-(alpha-(p-chlorophenyl)benzylthio)ethyl)piperazine oxalate
IUPAC: 1-(2-chlorophenyl)-4-[2-[(4-chlorophenyl)-phenylmethyl]sulfanylethyl]piperazine;oxalic acid

Names & synonyms

1-(o-Chlorophenyl)-4-(2-(alpha-(p-chlorophenyl)benzylthio)ethyl)piperazine oxalate23905-00-296076-82-3DTXSID00275877Piperazine, 1-(o-chlorophenyl)-4-(2-(alpha-(p-chlorophenyl)benzylthio)ethyl)-, oxalateRefChem:226860DTXCID50227245Oxalic acid--1-(2-chlorophenyl)-4-(2-{[(4-chlorophenyl)(phenyl)methyl]sulfanyl}ethyl)piperazine (1/1)DTXSID90946721

Database identifiers

CAS: 23905-00-2、96076-82-3
PubChem CID: 91037
DTXSID: DTXSID00275877

Properties

Computed structural properties

Topological polar surface area: 106 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 8
Heavy atoms: 36
Formal charge: 0
Complexity: 557

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