methyl 2-[4-[(2-butyl-4-methyl-1-oxidanidyl-pyridin-1-ium-3-yl)methyl]phenyl]benzoate

Systemtic Name: methyl 2-[4-[(2-butyl-4-methyl-1-oxidanidyl-pyridin-1-ium-3-yl)methyl]phenyl]benzoate Openeye Name: methyl 2-[4-[(2-butyl-4-methyl-1-oxido-pyridin-1-ium-3-yl)methyl]phenyl]benzoate CAS Name: 2-[4-[(2-butyl-4-methyl-1-oxido-3-pyridin-1-iumyl)methyl]phenyl]benzoic acid methyl ester IUPAC Name: methyl 2-[4-[(2-butyl-4-methyl-1-oxidopyridin-1-ium-3-yl)methyl]phenyl]benzoate Traditional Name: 2-[4-[(2-butyl-4-methyl-1-oxido-pyridin-1-ium-3-yl)methyl]phenyl]benzoic acid methyl ester Formula: C25H27NO3 MolecularWeight: 389.48678

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=[N+](C=CC(=C1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)OC)C)[O-]

Isomeric SMILES

CCCCC1=[N+](C=CC(=C1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)OC)C)[O-]

InChI

InChI=1S/C25H27NO3/c1-4-5-10-24-23(18(2)15-16-26(24)28)17-19-11-13-20(14-12-19)21-8-6-7-9-22(21)25(27)29-3/h6-9,11-16H,4-5,10,17H2,1-3H3