2-[4-[(4-tert-butylphenyl)methyl]-1,6-dimethyl-2-oxidanylidene-3-(phenylmethoxycarbonylamino)pyridin-1-ium-1-yl]ethanoic acid

Systemtic Name: 2-[4-[(4-tert-butylphenyl)methyl]-1,6-dimethyl-2-oxidanylidene-3-(phenylmethoxycarbonylamino)pyridin-1-ium-1-yl]ethanoic acid Openeye Name: 2-[3-(benzyloxycarbonylamino)-4-[(4-tert-butylphenyl)methyl]-1,6-dimethyl-2-oxo-pyridin-1-ium-1-yl]acetic acid CAS Name: 2-[4-[(4-tert-butylphenyl)methyl]-1,6-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridin-1-iumyl]acetic acid IUPAC Name: 2-[4-[(4-tert-butylphenyl)methyl]-1,6-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)pyridin-1-ium-1-yl]acetic acid Traditional Name: 2-[3-(benzyloxycarbonylamino)-4-(4-tert-butylbenzyl)-2-keto-1,6-dimethyl-pyridin-1-ium-1-yl]acetic acid Formula: C28H33N2O5+ MolecularWeight: 477.57202

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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=CC=C(C=C3)C(C)(C)C

Isomeric SMILES

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

InChI

InChI=1S/C28H32N2O5/c1-19-15-22(16-20-11-13-23(14-12-20)28(2,3)4)25(26(33)30(19,5)17-24(31)32)29-27(34)35-18-21-9-7-6-8-10-21/h6-15H,16-18H2,1-5H3,(H-,29,31,32,34)/p+1