(2Z)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanyl-propyl]sulfanyl-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanenitrile hydrate hydrochloride

Systemtic Name: (2Z)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanyl-propyl]sulfanyl-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanenitrile hydrate hydrochloride Openeye Name: (2Z)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxy-propyl]sulfanyl-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile hydrate hydrochloride CAS Name: (2Z)-2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]thio]-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile hydrate hydrochloride IUPAC Name: (2Z)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]sulfanyl-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile hydrate hydrochloride Traditional Name: (2Z)-2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxy-propyl]thio]-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile hydrate hydrochloride Formula: C25H32ClN3O4S MolecularWeight: 506.05728

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=C1)CCNC2=C(C#N)SCC(CN3CCC4=CC=CC=C4C3)O)OC.O.Cl

Isomeric SMILES

COC1=C(C=C\2C(=C1)CCN/C2=C(/C#N)\SCC(CN3CCC4=CC=CC=C4C3)O)OC.O.Cl

InChI

InChI=1S/C25H29N3O3S.ClH.H2O/c1-30-22-11-18-7-9-27-25(21(18)12-23(22)31-2)24(13-26)32-16-20(29)15-28-10-8-17-5-3-4-6-19(17)14-28;;/h3-6,11-12,20,27,29H,7-10,14-16H2,1-2H3;1H;1H2/b25-24-;;