N-[2-(2,1,3-benzothiadiazol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl]pyridine-4-carboxamide

Systemtic Name: N-[2-(2,1,3-benzothiadiazol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl]pyridine-4-carboxamide Openeye Name: N-[2-(2,1,3-benzothiadiazol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl]pyridine-4-carboxamide CAS Name: N-[2-(2,1,3-benzothiadiazol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl]-4-pyridinecarboxamide IUPAC Name: N-[2-(2,1,3-benzothiadiazol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl]pyridine-4-carboxamide Traditional Name: N-[2-(piazthiol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl]isonicotinamide Formula: C22H20N5OS+ MolecularWeight: 402.4921

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CC2=C1C(=CC=C2)NC(=O)C3=CC=NC=C3)CC4=CC5=NSN=C5C=C4

Isomeric SMILES

C1C[NH+](CC2=C1C(=CC=C2)NC(=O)C3=CC=NC=C3)CC4=CC5=NSN=C5C=C4

InChI

InChI=1S/C22H19N5OS/c28-22(16-6-9-23-10-7-16)24-19-3-1-2-17-14-27(11-8-18(17)19)13-15-4-5-20-21(12-15)26-29-25-20/h1-7,9-10,12H,8,11,13-14H2,(H,24,28)/p+1