N-(2,5-dimethylphenyl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxamide bromide

Systemtic Name: N-(2,5-dimethylphenyl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxamide bromide Openeye Name: N-(2,5-dimethylphenyl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxamide bromide CAS Name: N-(2,5-dimethylphenyl)-1-[(4-nitrophenyl)methyl]-3-pyridin-1-iumcarboxamide bromide IUPAC Name: N-(2,5-dimethylphenyl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxamide bromide Traditional Name: N-(2,5-dimethylphenyl)-1-(4-nitrobenzyl)pyridin-1-ium-3-carboxamide bromide Formula: C21H20BrN3O3 MolecularWeight: 442.3058

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)NC(=O)C2=C[N+](=CC=C2)CC3=CC=C(C=C3)[N+](=O)[O-].[Br-]

Isomeric SMILES

CC1=CC(=C(C=C1)C)NC(=O)C2=C[N+](=CC=C2)CC3=CC=C(C=C3)[N+](=O)[O-].[Br-]

InChI

InChI=1S/C21H19N3O3.BrH/c1-15-5-6-16(2)20(12-15)22-21(25)18-4-3-11-23(14-18)13-17-7-9-19(10-8-17)24(26)27;/h3-12,14H,13H2,1-2H3;1H