[3-(7-butoxy-1,3-benzothiazol-2-yl)-3-oxidanidyl-1-pent-4-ynyl-imidazolidin-3-ium-4-yl] pyridine-4-carboxylate

Systemtic Name: [3-(7-butoxy-1,3-benzothiazol-2-yl)-3-oxidanidyl-1-pent-4-ynyl-imidazolidin-3-ium-4-yl] pyridine-4-carboxylate Openeye Name: [3-(7-butoxy-1,3-benzothiazol-2-yl)-3-oxido-1-pent-4-ynyl-imidazolidin-3-ium-4-yl] pyridine-4-carboxylate CAS Name: 4-pyridinecarboxylic acid [3-(7-butoxy-1,3-benzothiazol-2-yl)-3-oxido-1-pent-4-ynyl-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-(7-butoxy-1,3-benzothiazol-2-yl)-3-oxido-1-pent-4-ynylimidazolidin-3-ium-4-yl] pyridine-4-carboxylate Traditional Name: isonicotinic acid [3-(7-butoxy-1,3-benzothiazol-2-yl)-3-oxido-1-pent-4-ynyl-imidazolidin-3-ium-4-yl] ester Formula: C25H28N4O4S MolecularWeight: 480.57922

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=CC2=C1SC(=N2)[N+]3(CN(CC3OC(=O)C4=CC=NC=C4)CCCC#C)[O-]

Isomeric SMILES

CCCCOC1=CC=CC2=C1SC(=N2)[N+]3(CN(CC3OC(=O)C4=CC=NC=C4)CCCC#C)[O-]

InChI

InChI=1S/C25H28N4O4S/c1-3-5-7-15-28-17-22(33-24(30)19-11-13-26-14-12-19)29(31,18-28)25-27-20-9-8-10-21(23(20)34-25)32-16-6-4-2/h1,8-14,22H,4-7,15-18H2,2H3