2-[1,6-dimethyl-2-oxidanylidene-3-(phenylmethoxycarbonylamino)-4-(thiophen-3-ylmethyl)pyridin-1-ium-1-yl]ethanoic acid

Systemtic Name: 2-[1,6-dimethyl-2-oxidanylidene-3-(phenylmethoxycarbonylamino)-4-(thiophen-3-ylmethyl)pyridin-1-ium-1-yl]ethanoic acid Openeye Name: 2-[3-(benzyloxycarbonylamino)-1,6-dimethyl-2-oxo-4-(3-thienylmethyl)pyridin-1-ium-1-yl]acetic acid CAS Name: 2-[1,6-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-4-(3-thiophenylmethyl)-1-pyridin-1-iumyl]acetic acid IUPAC Name: 2-[1,6-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-4-(thiophen-3-ylmethyl)pyridin-1-ium-1-yl]acetic acid Traditional Name: 2-[3-(benzyloxycarbonylamino)-2-keto-1,6-dimethyl-4-(3-thenyl)pyridin-1-ium-1-yl]acetic acid Formula: C22H23N2O5S+ MolecularWeight: 427.49342

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=O)[N+]1(C)CC(=O)O)NC(=O)OCC2=CC=CC=C2)CC3=CSC=C3

Isomeric SMILES

CC1=CC(=C(C(=O)[N+]1(C)CC(=O)O)NC(=O)OCC2=CC=CC=C2)CC3=CSC=C3

InChI

InChI=1S/C22H22N2O5S/c1-15-10-18(11-17-8-9-30-14-17)20(21(27)24(15,2)12-19(25)26)23-22(28)29-13-16-6-4-3-5-7-16/h3-10,14H,11-13H2,1-2H3,(H-,23,25,26,28)/p+1