(2,2-dimethyl-3,4-dihydrothiochromen-4-yl)-(isoquinolin-5-ylcarbamoyl)-bis(oxidanyl)azanium

Systemtic Name: (2,2-dimethyl-3,4-dihydrothiochromen-4-yl)-(isoquinolin-5-ylcarbamoyl)-bis(oxidanyl)azanium Openeye Name: (2,2-dimethylthiochroman-4-yl)-dihydroxy-(5-isoquinolylcarbamoyl)ammonium CAS Name: (2,2-dimethyl-3,4-dihydro-1-benzothiopyran-4-yl)-dihydroxy-[(5-isoquinolinylamino)-oxomethyl]ammonium IUPAC Name: (2,2-dimethyl-3,4-dihydrothiochromen-4-yl)-dihydroxy-(isoquinolin-5-ylcarbamoyl)azanium Traditional Name: (2,2-dimethylthiochroman-4-yl)-dihydroxy-(5-isoquinolylcarbamoyl)ammonium Formula: C21H22N3O3S+ MolecularWeight: 396.48268

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC1(CC(C2=CC=CC=C2S1)[N+](C(=O)NC3=CC=CC4=C3C=CN=C4)(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/p+1