4-(1-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidanidyl-piperazin-1-ium dihydrate

Systemtic Name: 4-(1-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidanidyl-piperazin-1-ium dihydrate Openeye Name: 4-(1-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxido-piperazin-1-ium dihydrate CAS Name: 4-(1-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidopiperazin-1-ium dihydrate IUPAC Name: 4-(1-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidopiperazin-1-ium dihydrate Traditional Name: 4-(1-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxido-piperazin-1-ium dihydrate Formula: C20H28N2O4S MolecularWeight: 392.51232

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=CC=C4OC)[O-].O.O

Isomeric SMILES

C[N+]1(CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=CC=C4OC)[O-].O.O

InChI

InChI=1S/C20H24N2O2S.2H2O/c1-22(23)12-10-21(11-13-22)17-14-15-6-3-4-9-19(15)25-20-16(17)7-5-8-18(20)24-2;;/h3-9,17H,10-14H2,1-2H3;2*1H2