3-[(4-methylphenyl)carbonyl-piperidin-1-ium-4-yl-amino]-5-phenyl-thiophene-2-carboxylic acid

Systemtic Name: 3-[(4-methylphenyl)carbonyl-piperidin-1-ium-4-yl-amino]-5-phenyl-thiophene-2-carboxylic acid Openeye Name: 3-[(4-methylbenzoyl)-piperidin-1-ium-4-yl-amino]-5-phenyl-thiophene-2-carboxylic acid CAS Name: 3-[[(4-methylphenyl)-oxomethyl]-(4-piperidin-1-iumyl)amino]-5-phenyl-2-thiophenecarboxylic acid IUPAC Name: 3-[(4-methylbenzoyl)-piperidin-1-ium-4-ylamino]-5-phenylthiophene-2-carboxylic acid Traditional Name: 5-phenyl-3-[piperidin-1-ium-4-yl(p-toluoyl)amino]-2-thenoic acid Formula: C24H25N2O3S+ MolecularWeight: 421.5319

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)N(C2CC[NH2+]CC2)C3=C(SC(=C3)C4=CC=CC=C4)C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)N(C2CC[NH2+]CC2)C3=C(SC(=C3)C4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C24H24N2O3S/c1-16-7-9-18(10-8-16)23(27)26(19-11-13-25-14-12-19)20-15-21(30-22(20)24(28)29)17-5-3-2-4-6-17/h2-10,15,19,25H,11-14H2,1H3,(H,28,29)/p+1