3-(3-chloranyl-9-methoxy-benzo[b][1]benzothiepin-5-yl)-N,N-dimethyl-prop-2-yn-1-amine; methanesulfonic acid

Systemtic Name: 3-(3-chloranyl-9-methoxy-benzo[b][1]benzothiepin-5-yl)-N,N-dimethyl-prop-2-yn-1-amine; methanesulfonic acid Openeye Name: 3-(3-chloro-9-methoxy-benzo[b][1]benzothiepin-5-yl)-N,N-dimethyl-prop-2-yn-1-amine; methanesulfonic acid CAS Name: 3-(3-chloro-9-methoxy-5-benzo[b][1]benzothiepinyl)-N,N-dimethyl-2-propyn-1-amine; methanesulfonic acid IUPAC Name: 3-(3-chloro-9-methoxybenzo[b][1]benzothiepin-5-yl)-N,N-dimethylprop-2-yn-1-amine; methanesulfonic acid Traditional Name: 3-(3-chloro-9-methoxy-benzo[b][1]benzothiepin-5-yl)prop-2-ynyl-dimethyl-amine; mesylic acid Formula: C21H22ClNO4S2 MolecularWeight: 451.98668

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)CC#CC1=CC2=C(C=C(C=C2)OC)SC3=C1C=C(C=C3)Cl.CS(=O)(=O)O

Isomeric SMILES

CN(C)CC#CC1=CC2=C(C=C(C=C2)OC)SC3=C1C=C(C=C3)Cl.CS(=O)(=O)O

InChI

InChI=1S/C20H18ClNOS.CH4O3S/c1-22(2)10-4-5-14-11-15-6-8-17(23-3)13-20(15)24-19-9-7-16(21)12-18(14)19;1-5(2,3)4/h6-9,11-13H,10H2,1-3H3;1H3,(H,2,3,4)