1-[(2,2-dimethyl-3,4-dihydrothiochromen-4-yl)-bis(oxidanyl)azaniumyl]-N-isoquinolin-5-yl-methanimidate

Systemtic Name: 1-[(2,2-dimethyl-3,4-dihydrothiochromen-4-yl)-bis(oxidanyl)azaniumyl]-N-isoquinolin-5-yl-methanimidate Openeye Name: 1-[(2,2-dimethylthiochroman-4-yl)-dihydroxy-ammonio]-N-(5-isoquinolyl)methanimidate CAS Name: 1-[(2,2-dimethyl-3,4-dihydro-1-benzothiopyran-4-yl)-dihydroxyammonio]-N-(5-isoquinolinyl)methanimidate IUPAC Name: 1-[(2,2-dimethyl-3,4-dihydrothiochromen-4-yl)-dihydroxyazaniumyl]-N-isoquinolin-5-ylmethanimidate Traditional Name: 1-[(2,2-dimethylthiochroman-4-yl)-dihydroxy-ammonio]-N-(5-isoquinolyl)formimidate Formula: C21H21N3O3S MolecularWeight: 395.47474

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(C2=CC=CC=C2S1)[N+](C(=NC3=CC=CC4=C3C=CN=C4)[O-])(O)O)C

Isomeric SMILES

CC1(CC(C2=CC=CC=C2S1)[N+](C(=NC3=CC=CC4=C3C=CN=C4)[O-])(O)O)C

InChI

InChI=1S/C21H21N3O3S/c1-21(2)12-18(16-7-3-4-9-19(16)28-21)24(26,27)20(25)23-17-8-5-6-14-13-22-11-10-15(14)17/h3-11,13,18,26-27H,12H2,1-2H3