methanesulfonic acid; 1-methyl-4-(3-pyrrolidin-1-ylsulfonyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine; hydrate

Systemtic Name: methanesulfonic acid; 1-methyl-4-(3-pyrrolidin-1-ylsulfonyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine; hydrate Openeye Name: methanesulfonic acid; 1-methyl-4-(3-pyrrolidin-1-ylsulfonyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine; hydrate CAS Name: methanesulfonic acid; 1-methyl-4-[3-(1-pyrrolidinylsulfonyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine; hydrate IUPAC Name: methanesulfonic acid; 1-methyl-4-(3-pyrrolidin-1-ylsulfonyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine; hydrate Traditional Name: mesylic acid; 1-methyl-4-(3-pyrrolidinosulfonyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine; hydrate Formula: C24H35N3O6S3 MolecularWeight: 557.7462

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N5CCCC5.CS(=O)(=O)O.O

Isomeric SMILES

CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N5CCCC5.CS(=O)(=O)O.O

InChI

InChI=1S/C23H29N3O2S2.CH4O3S.H2O/c1-24-12-14-25(15-13-24)21-16-18-6-2-3-7-22(18)29-23-9-8-19(17-20(21)23)30(27,28)26-10-4-5-11-26;1-5(2,3)4;/h2-3,6-9,17,21H,4-5,10-16H2,1H3;1H3,(H,2,3,4);1H2