[2-[(4-dimethylaminophenyl)iminomethyl]-4,5-bis(hydroxymethyl)-1-oxidanidyl-pyridin-1-ium-3-yl] ethanoate

Systemtic Name: [2-[(4-dimethylaminophenyl)iminomethyl]-4,5-bis(hydroxymethyl)-1-oxidanidyl-pyridin-1-ium-3-yl] ethanoate Openeye Name: [2-[(4-dimethylaminophenyl)iminomethyl]-4,5-bis(hydroxymethyl)-1-oxido-pyridin-1-ium-3-yl] acetate CAS Name: acetic acid [2-[(4-dimethylaminophenyl)iminomethyl]-4,5-bis(hydroxymethyl)-1-oxido-3-pyridin-1-iumyl] ester IUPAC Name: [2-[(4-dimethylaminophenyl)iminomethyl]-4,5-bis(hydroxymethyl)-1-oxidopyridin-1-ium-3-yl] acetate Traditional Name: acetic acid [2-[(4-dimethylaminophenyl)iminomethyl]-4,5-dimethylol-1-oxido-pyridin-1-ium-3-yl] ester Formula: C18H21N3O5 MolecularWeight: 359.37644

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1=C(C(=C[N+](=C1C=NC2=CC=C(C=C2)N(C)C)[O-])CO)CO

Isomeric SMILES

CC(=O)OC1=C(C(=C[N+](=C1C=NC2=CC=C(C=C2)N(C)C)[O-])CO)CO

InChI

InChI=1S/C18H21N3O5/c1-12(24)26-18-16(11-23)13(10-22)9-21(25)17(18)8-19-14-4-6-15(7-5-14)20(2)3/h4-9,22-23H,10-11H2,1-3H3