5,8-bis(chloranyl)-N-[2-(1-oxidanidylpyridin-1-ium-2-yl)ethyl]-6,7-bis(oxidanyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide

Systemtic Name: 5,8-bis(chloranyl)-N-[2-(1-oxidanidylpyridin-1-ium-2-yl)ethyl]-6,7-bis(oxidanyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide Openeye Name: 5,8-dichloro-6,7-dihydroxy-N-[2-(1-oxidopyridin-1-ium-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide CAS Name: 5,8-dichloro-6,7-dihydroxy-N-[2-(1-oxido-2-pyridin-1-iumyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide IUPAC Name: 5,8-dichloro-6,7-dihydroxy-N-[2-(1-oxidopyridin-1-ium-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide Traditional Name: 5,8-dichloro-6,7-dihydroxy-N-[2-(1-oxidopyridin-1-ium-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide Formula: C17H17Cl2N3O3S MolecularWeight: 414.30618

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=C1C(=C(C(=C2Cl)O)O)Cl)C(=S)NCCC3=CC=CC=[N+]3[O-]

Isomeric SMILES

C1CN(CC2=C1C(=C(C(=C2Cl)O)O)Cl)C(=S)NCCC3=CC=CC=[N+]3[O-]

InChI

InChI=1S/C17H17Cl2N3O3S/c18-13-11-5-8-21(9-12(11)14(19)16(24)15(13)23)17(26)20-6-4-10-3-1-2-7-22(10)25/h1-3,7,23-24H,4-6,8-9H2,(H,20,26)