tert-butyl 4-[3-[(4-methoxyphenyl)carbamoyl]pyridin-1-ium-2-yl]piperazine-1-carboxylate

Systemtic Name: tert-butyl 4-[3-[(4-methoxyphenyl)carbamoyl]pyridin-1-ium-2-yl]piperazine-1-carboxylate Openeye Name: tert-butyl 4-[3-[(4-methoxyphenyl)carbamoyl]pyridin-1-ium-2-yl]piperazine-1-carboxylate CAS Name: 4-[3-[(4-methoxyanilino)-oxomethyl]-2-pyridin-1-iumyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[3-[(4-methoxyphenyl)carbamoyl]pyridin-1-ium-2-yl]piperazine-1-carboxylate Traditional Name: 4-[3-[(4-methoxyphenyl)carbamoyl]pyridin-1-ium-2-yl]piperazine-1-carboxylic acid tert-butyl ester Formula: C22H29N4O4+ MolecularWeight: 413.49006

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=CC=[NH+]2)C(=O)NC3=CC=C(C=C3)OC

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=CC=[NH+]2)C(=O)NC3=CC=C(C=C3)OC

InChI

InChI=1S/C22H28N4O4/c1-22(2,3)30-21(28)26-14-12-25(13-15-26)19-18(6-5-11-23-19)20(27)24-16-7-9-17(29-4)10-8-16/h5-11H,12-15H2,1-4H3,(H,24,27)/p+1