Piperazine, 1-(8-butoxy-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, methanesulfonate, hydrate (1:2:1)

HCID 217892

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Basic information

CAS: 39841-88-8
Standard SMILES: CCCCOc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2.CS(=O)(=O)O.CS(=O)(=O)O
InChIKey: HISIFJGQOZJBHC-UHFFFAOYSA-N
Molecular formula: C25H38N2O7S3
Average molar mass: 574.8 g/mol
Monoisotopic mass: 574.18411508

Names & identifiers

Preferred name: Piperazine, 1-(8-butoxy-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, methanesulfonate, hydrate (1:2:1)
IUPAC: 1-(3-butoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid

Names & synonyms

39841-88-88-(n-Butoxy)-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin dimethanesulfonate H2OPiperazine, 1-(8-butoxy-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, methanesulfonate, hydrate (1:2:1)RefChem:372428DTXSID90960407HISIFJGQOZJBHC-UHFFFAOYSA-NMethanesulfonic acid--1-(8-butoxy-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine (2/1)

Database identifiers

CAS: 39841-88-8
PubChem CID: 217892
DTXSID: DTXSID90960407

Properties

Computed structural properties

Topological polar surface area: 167 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 10
Rotatable bonds: 5
Heavy atoms: 37
Formal charge: 0
Complexity: 546

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