2-[3-ethoxycarbonyl-2-methyl-1-(4-methylpentyl)-5-oxidanyl-indol-1-ium-1-yl]-2-methyl-propanoic acid

Systemtic Name: 2-[3-ethoxycarbonyl-2-methyl-1-(4-methylpentyl)-5-oxidanyl-indol-1-ium-1-yl]-2-methyl-propanoic acid Openeye Name: 2-(3-ethoxycarbonyl-5-hydroxy-1-isohexyl-2-methyl-indol-1-ium-1-yl)-2-methyl-propanoic acid CAS Name: 2-[3-ethoxycarbonyl-5-hydroxy-2-methyl-1-(4-methylpentyl)-1-indol-1-iumyl]-2-methylpropanoic acid IUPAC Name: 2-[3-ethoxycarbonyl-5-hydroxy-2-methyl-1-(4-methylpentyl)indol-1-ium-1-yl]-2-methylpropanoic acid Traditional Name: 2-(3-carbethoxy-5-hydroxy-1-isohexyl-2-methyl-indol-1-ium-1-yl)-2-methyl-propionic acid Formula: C22H32NO5+ MolecularWeight: 390.49318

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H31NO5/c1-7-28-20(25)19-15(4)23(12-8-9-14(2)3,22(5,6)21(26)27)18-11-10-16(24)13-17(18)19/h10-11,13-14H,7-9,12H2,1-6H3,(H-,24,26,27)/p+1