ethyl 3-methyl-4-[3-[4-[(1-oxidanylpyridin-1-ium-2-yl)amino]butoxy]phenyl]butanoate

Systemtic Name: ethyl 3-methyl-4-[3-[4-[(1-oxidanylpyridin-1-ium-2-yl)amino]butoxy]phenyl]butanoate Openeye Name: ethyl 4-[3-[4-[(1-hydroxypyridin-1-ium-2-yl)amino]butoxy]phenyl]-3-methyl-butanoate CAS Name: 4-[3-[4-[(1-hydroxy-2-pyridin-1-iumyl)amino]butoxy]phenyl]-3-methylbutanoic acid ethyl ester IUPAC Name: ethyl 4-[3-[4-[(1-hydroxypyridin-1-ium-2-yl)amino]butoxy]phenyl]-3-methylbutanoate Traditional Name: 4-[3-[4-[(1-hydroxypyridin-1-ium-2-yl)amino]butoxy]phenyl]-3-methyl-butyric acid ethyl ester Formula: C22H31N2O4+ MolecularWeight: 387.49254

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC(C)CC1=CC(=CC=C1)OCCCCNC2=CC=CC=[N+]2O

Isomeric SMILES

CCOC(=O)CC(C)CC1=CC(=CC=C1)OCCCCNC2=CC=CC=[N+]2O

InChI

InChI=1S/C22H30N2O4/c1-3-27-22(25)16-18(2)15-19-9-8-10-20(17-19)28-14-7-5-12-23-21-11-4-6-13-24(21)26/h4,6,8-11,13,17-18,26H,3,5,7,12,14-16H2,1-2H3/p+1