methanesulfonic acid; 1-methyl-4-(3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine

Systemtic Name: methanesulfonic acid; 1-methyl-4-(3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine Openeye Name: 1-(3-isopropyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; methanesulfonic acid CAS Name: methanesulfonic acid; 1-methyl-4-(3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine IUPAC Name: methanesulfonic acid; 1-methyl-4-(3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine Traditional Name: 1-(3-isopropyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; mesylic acid Formula: C24H36N2O6S3 MolecularWeight: 544.74744

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C.CS(=O)(=O)O.CS(=O)(=O)O

Isomeric SMILES

CC(C)C1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C.CS(=O)(=O)O.CS(=O)(=O)O

InChI

InChI=1S/C22H28N2S.2CH4O3S/c1-16(2)17-8-9-22-19(14-17)20(24-12-10-23(3)11-13-24)15-18-6-4-5-7-21(18)25-22;2*1-5(2,3)4/h4-9,14,16,20H,10-13,15H2,1-3H3;2*1H3,(H,2,3,4)