methanesulfonate; [6-(4-methylpiperazine-1,4-diium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]azanium

Systemtic Name: methanesulfonate; [6-(4-methylpiperazine-1,4-diium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]azanium Openeye Name: methanesulfonate; [6-(4-methylpiperazine-1,4-diium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ammonium CAS Name: methanesulfonate; [6-(4-methyl-1-piperazine-1,4-diiumyl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ammonium IUPAC Name: methanesulfonate; [6-(4-methylpiperazine-1,4-diium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]azanium Traditional Name: [6-(4-methylpiperazine-1,4-diium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ammonium trimesylate Formula: C22H35N3O9S4 MolecularWeight: 613.788

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CC[NH+](CC1)C2CC3=C(C=CC(=C3)[NH3+])SC4=CC=CC=C24.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-]

Isomeric SMILES

C[NH+]1CC[NH+](CC1)C2CC3=C(C=CC(=C3)[NH3+])SC4=CC=CC=C24.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-]

InChI

InChI=1S/C19H23N3S.3CH4O3S/c1-21-8-10-22(11-9-21)17-13-14-12-15(20)6-7-18(14)23-19-5-3-2-4-16(17)19;3*1-5(2,3)4/h2-7,12,17H,8-11,13,20H2,1H3;3*1H3,(H,2,3,4)