methyl 4-[2-azanyl-3-cyano-6-(2-methylpropyl)pyridin-1-ium-4-yl]benzoate

Systemtic Name: methyl 4-[2-azanyl-3-cyano-6-(2-methylpropyl)pyridin-1-ium-4-yl]benzoate Openeye Name: methyl 4-(2-amino-3-cyano-6-isobutyl-pyridin-1-ium-4-yl)benzoate CAS Name: 4-[2-amino-3-cyano-6-(2-methylpropyl)-4-pyridin-1-iumyl]benzoic acid methyl ester IUPAC Name: methyl 4-[2-amino-3-cyano-6-(2-methylpropyl)pyridin-1-ium-4-yl]benzoate Traditional Name: 4-(2-amino-3-cyano-6-isobutyl-pyridin-1-ium-4-yl)benzoic acid methyl ester Formula: C18H20N3O2+ MolecularWeight: 310.3703

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1=[NH+]C(=C(C(=C1)C2=CC=C(C=C2)C(=O)OC)C#N)N

Isomeric SMILES

CC(C)CC1=[NH+]C(=C(C(=C1)C2=CC=C(C=C2)C(=O)OC)C#N)N

InChI

InChI=1S/C18H19N3O2/c1-11(2)8-14-9-15(16(10-19)17(20)21-14)12-4-6-13(7-5-12)18(22)23-3/h4-7,9,11H,8H2,1-3H3,(H2,20,21)/p+1