2-[1-(2,2-dimethylpropyl)-3-ethoxycarbonyl-2-methyl-5-oxidanyl-indol-1-ium-1-yl]-2-methyl-propanoic acid

Systemtic Name: 2-[1-(2,2-dimethylpropyl)-3-ethoxycarbonyl-2-methyl-5-oxidanyl-indol-1-ium-1-yl]-2-methyl-propanoic acid Openeye Name: 2-[1-(2,2-dimethylpropyl)-3-ethoxycarbonyl-5-hydroxy-2-methyl-indol-1-ium-1-yl]-2-methyl-propanoic acid CAS Name: 2-[1-(2,2-dimethylpropyl)-3-ethoxycarbonyl-5-hydroxy-2-methyl-1-indol-1-iumyl]-2-methylpropanoic acid IUPAC Name: 2-[1-(2,2-dimethylpropyl)-3-ethoxycarbonyl-5-hydroxy-2-methylindol-1-ium-1-yl]-2-methylpropanoic acid Traditional Name: 2-(3-carbethoxy-5-hydroxy-2-methyl-1-neopentyl-indol-1-ium-1-yl)-2-methyl-propionic acid Formula: C21H30NO5+ MolecularWeight: 376.4666

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C([N+](C2=C1C=C(C=C2)O)(CC(C)(C)C)C(C)(C)C(=O)O)C

Isomeric SMILES

CCOC(=O)C1=C([N+](C2=C1C=C(C=C2)O)(CC(C)(C)C)C(C)(C)C(=O)O)C

InChI

InChI=1S/C21H29NO5/c1-8-27-18(24)17-13(2)22(12-20(3,4)5,21(6,7)19(25)26)16-10-9-14(23)11-15(16)17/h9-11H,8,12H2,1-7H3,(H-,23,25,26)/p+1