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

Systemtic Name: methanesulfonic acid; 1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine Openeye Name: methanesulfonic acid; 1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine CAS Name: methanesulfonic acid; 1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine IUPAC Name: methanesulfonic acid; 1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine Traditional Name: mesylic acid; 1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine Formula: C21H29N3O8S3 MolecularWeight: 547.66526

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C2CC3=C(C=CC(=C3)[N+](=O)[O-])SC4=CC=CC=C24.CS(=O)(=O)O.CS(=O)(=O)O

Isomeric SMILES

CN1CCN(CC1)C2CC3=C(C=CC(=C3)[N+](=O)[O-])SC4=CC=CC=C24.CS(=O)(=O)O.CS(=O)(=O)O

InChI

InChI=1S/C19H21N3O2S.2CH4O3S/c1-20-8-10-21(11-9-20)17-13-14-12-15(22(23)24)6-7-18(14)25-19-5-3-2-4-16(17)19;2*1-5(2,3)4/h2-7,12,17H,8-11,13H2,1H3;2*1H3,(H,2,3,4)