ethyl 4-[5-methyl-1-(4-oxidanidylthiomorpholin-4-ium-4-yl)isoquinolin-3-yl]piperazine-1-carboxylate

Systemtic Name: ethyl 4-[5-methyl-1-(4-oxidanidylthiomorpholin-4-ium-4-yl)isoquinolin-3-yl]piperazine-1-carboxylate Openeye Name: ethyl 4-[5-methyl-1-(4-oxidothiomorpholin-4-ium-4-yl)-3-isoquinolyl]piperazine-1-carboxylate CAS Name: 4-[5-methyl-1-(4-oxido-4-thiomorpholin-4-iumyl)-3-isoquinolinyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[5-methyl-1-(4-oxidothiomorpholin-4-ium-4-yl)isoquinolin-3-yl]piperazine-1-carboxylate Traditional Name: 4-[5-methyl-1-(4-oxidothiomorpholin-4-ium-4-yl)-3-isoquinolyl]piperazine-1-carboxylic acid ethyl ester Formula: C21H28N4O3S MolecularWeight: 416.53702

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCN(CC1)C2=NC(=C3C=CC=C(C3=C2)C)[N+]4(CCSCC4)[O-]

Isomeric SMILES

CCOC(=O)N1CCN(CC1)C2=NC(=C3C=CC=C(C3=C2)C)[N+]4(CCSCC4)[O-]

InChI

InChI=1S/C21H28N4O3S/c1-3-28-21(26)24-9-7-23(8-10-24)19-15-18-16(2)5-4-6-17(18)20(22-19)25(27)11-13-29-14-12-25/h4-6,15H,3,7-14H2,1-2H3