[1-but-3-ynyl-3-oxidanidyl-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-3-ium-4-yl] pyridine-3-carboxylate

Systemtic Name: [1-but-3-ynyl-3-oxidanidyl-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-3-ium-4-yl] pyridine-3-carboxylate Openeye Name: [1-but-3-ynyl-3-oxido-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-3-ium-4-yl] pyridine-3-carboxylate CAS Name: 3-pyridinecarboxylic acid [1-but-3-ynyl-3-oxido-3-(6-propoxy-1,3-benzothiazol-2-yl)-4-imidazolidin-3-iumyl] ester IUPAC Name: [1-but-3-ynyl-3-oxido-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-3-ium-4-yl] pyridine-3-carboxylate Traditional Name: nicotinic acid [1-but-3-ynyl-3-oxido-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-3-ium-4-yl] ester Formula: C23H24N4O4S MolecularWeight: 452.52606

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=CC2=C(C=C1)N=C(S2)[N+]3(CN(CC3OC(=O)C4=CN=CC=C4)CCC#C)[O-]

Isomeric SMILES

CCCOC1=CC2=C(C=C1)N=C(S2)[N+]3(CN(CC3OC(=O)C4=CN=CC=C4)CCC#C)[O-]

InChI

InChI=1S/C23H24N4O4S/c1-3-5-11-26-15-21(31-22(28)17-7-6-10-24-14-17)27(29,16-26)23-25-19-9-8-18(30-12-4-2)13-20(19)32-23/h1,6-10,13-14,21H,4-5,11-12,15-16H2,2H3