(2Z)-2-[3-(tert-butylamino)-2-oxidanyl-propyl]sulfanyl-2-(6,7-diethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanenitrile hydrochloride

Systemtic Name: (2Z)-2-[3-(tert-butylamino)-2-oxidanyl-propyl]sulfanyl-2-(6,7-diethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanenitrile hydrochloride Openeye Name: (2Z)-2-[3-(tert-butylamino)-2-hydroxy-propyl]sulfanyl-2-(6,7-diethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile hydrochloride CAS Name: (2Z)-2-[[3-(tert-butylamino)-2-hydroxypropyl]thio]-2-(6,7-diethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile hydrochloride IUPAC Name: (2Z)-2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-2-(6,7-diethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile hydrochloride Traditional Name: (2Z)-2-[[3-(tert-butylamino)-2-hydroxy-propyl]thio]-2-(6,7-diethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile hydrochloride Formula: C22H34ClN3O3S MolecularWeight: 456.04166

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C2C(=C1)CCNC2=C(C#N)SCC(CNC(C)(C)C)O)OCC.Cl

Isomeric SMILES

CCOC1=C(C=C\2C(=C1)CCN/C2=C(/C#N)\SCC(CNC(C)(C)C)O)OCC.Cl

InChI

InChI=1S/C22H33N3O3S.ClH/c1-6-27-18-10-15-8-9-24-21(17(15)11-19(18)28-7-2)20(12-23)29-14-16(26)13-25-22(3,4)5;/h10-11,16,24-26H,6-9,13-14H2,1-5H3;1H/b21-20-;