1-butan-2-yl-2-methyl-1-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)-5-oxidanyl-indol-1-ium-3-carboxylic acid

Systemtic Name: 1-butan-2-yl-2-methyl-1-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)-5-oxidanyl-indol-1-ium-3-carboxylic acid Openeye Name: 5-hydroxy-1-(2-hydroxy-1,1-dimethyl-2-oxo-ethyl)-2-methyl-1-sec-butyl-indol-1-ium-3-carboxylic acid CAS Name: 1-butan-2-yl-5-hydroxy-1-(1-hydroxy-2-methyl-1-oxopropan-2-yl)-2-methyl-3-indol-1-iumcarboxylic acid IUPAC Name: 1-butan-2-yl-5-hydroxy-1-(1-hydroxy-2-methyl-1-oxopropan-2-yl)-2-methylindol-1-ium-3-carboxylic acid Traditional Name: 5-hydroxy-1-(2-hydroxy-2-keto-1,1-dimethyl-ethyl)-2-methyl-1-sec-butyl-indol-1-ium-3-carboxylic acid Formula: C18H24NO5+ MolecularWeight: 334.38686

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)[N+]1(C(=C(C2=C1C=CC(=C2)O)C(=O)O)C)C(C)(C)C(=O)O

Isomeric SMILES

CCC(C)[N+]1(C(=C(C2=C1C=CC(=C2)O)C(=O)O)C)C(C)(C)C(=O)O

InChI

InChI=1S/C18H23NO5/c1-6-10(2)19(18(4,5)17(23)24)11(3)15(16(21)22)13-9-12(20)7-8-14(13)19/h7-10H,6H2,1-5H3,(H2-,20,21,22,23,24)/p+1