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

Systemtic Name: [1-butyl-3-(4-butyl-1,3-benzothiazol-2-yl)-3-oxidanidyl-imidazolidin-3-ium-4-yl] 4-butylfuran-2-carboxylate Openeye Name: [1-butyl-3-(4-butyl-1,3-benzothiazol-2-yl)-3-oxido-imidazolidin-3-ium-4-yl] 4-butylfuran-2-carboxylate CAS Name: 4-butyl-2-furancarboxylic acid [1-butyl-3-(4-butyl-1,3-benzothiazol-2-yl)-3-oxido-4-imidazolidin-3-iumyl] ester IUPAC Name: [1-butyl-3-(4-butyl-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 4-butylfuran-2-carboxylate Traditional Name: 4-butylfuran-2-carboxylic acid [1-butyl-3-(4-butyl-1,3-benzothiazol-2-yl)-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C27H37N3O4S MolecularWeight: 499.66538

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C2C(=CC=C1)SC(=N2)[N+]3(CN(CC3OC(=O)C4=CC(=CO4)CCCC)CCCC)[O-]

Isomeric SMILES

CCCCC1=C2C(=CC=C1)SC(=N2)[N+]3(CN(CC3OC(=O)C4=CC(=CO4)CCCC)CCCC)[O-]

InChI

InChI=1S/C27H37N3O4S/c1-4-7-11-20-16-22(33-18-20)26(31)34-24-17-29(15-9-6-3)19-30(24,32)27-28-25-21(12-8-5-2)13-10-14-23(25)35-27/h10,13-14,16,18,24H,4-9,11-12,15,17,19H2,1-3H3