2-methyl-6-(3-methylbutanoyl)-3-[4-(1-oxidanylpyridin-1-ium-3-yl)oxybutoxy]phenolate

Systemtic Name: 2-methyl-6-(3-methylbutanoyl)-3-[4-(1-oxidanylpyridin-1-ium-3-yl)oxybutoxy]phenolate Openeye Name: 3-[4-(1-hydroxypyridin-1-ium-3-yl)oxybutoxy]-2-methyl-6-(3-methylbutanoyl)phenolate CAS Name: 3-[4-[(1-hydroxy-3-pyridin-1-iumyl)oxy]butoxy]-2-methyl-6-(3-methyl-1-oxobutyl)phenolate IUPAC Name: 3-[4-(1-hydroxypyridin-1-ium-3-yl)oxybutoxy]-2-methyl-6-(3-methylbutanoyl)phenolate Traditional Name: 3-[4-(1-hydroxypyridin-1-ium-3-yl)oxybutoxy]-6-isovaleryl-2-methyl-phenolate Formula: C21H27NO5 MolecularWeight: 373.44278

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1[O-])C(=O)CC(C)C)OCCCCOC2=C[N+](=CC=C2)O

Isomeric SMILES

CC1=C(C=CC(=C1[O-])C(=O)CC(C)C)OCCCCOC2=C[N+](=CC=C2)O

InChI

InChI=1S/C21H27NO5/c1-15(2)13-19(23)18-8-9-20(16(3)21(18)24)27-12-5-4-11-26-17-7-6-10-22(25)14-17/h6-10,14-15H,4-5,11-13H2,1-3H3,(H-,23,24,25)