[3-(1,3-benzothiazol-2-yl)-1-(4-ethynylheptan-4-yl)-3-oxidanidyl-imidazolidin-3-ium-4-yl] pyridine-4-carboxylate

Systemtic Name: [3-(1,3-benzothiazol-2-yl)-1-(4-ethynylheptan-4-yl)-3-oxidanidyl-imidazolidin-3-ium-4-yl] pyridine-4-carboxylate Openeye Name: [3-(1,3-benzothiazol-2-yl)-1-(1-ethynyl-1-propyl-butyl)-3-oxido-imidazolidin-3-ium-4-yl] pyridine-4-carboxylate CAS Name: 4-pyridinecarboxylic acid [3-(1,3-benzothiazol-2-yl)-1-(4-ethynylheptan-4-yl)-3-oxido-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-(1,3-benzothiazol-2-yl)-1-(4-ethynylheptan-4-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-4-carboxylate Traditional Name: isonicotinic acid [3-(1,3-benzothiazol-2-yl)-1-(1,1-dipropylprop-2-ynyl)-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C25H28N4O3S MolecularWeight: 464.57982

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(CCC)(C#C)N1CC([N+](C1)(C2=NC3=CC=CC=C3S2)[O-])OC(=O)C4=CC=NC=C4

Isomeric SMILES

CCCC(CCC)(C#C)N1CC([N+](C1)(C2=NC3=CC=CC=C3S2)[O-])OC(=O)C4=CC=NC=C4

InChI

InChI=1S/C25H28N4O3S/c1-4-13-25(6-3,14-5-2)28-17-22(32-23(30)19-11-15-26-16-12-19)29(31,18-28)24-27-20-9-7-8-10-21(20)33-24/h3,7-12,15-16,22H,4-5,13-14,17-18H2,1-2H3