methyl 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethyl-indol-1-ium-6-carboxylate

Systemtic Name: methyl 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethyl-indol-1-ium-6-carboxylate Openeye Name: methyl 2-[(E)-2-(1,3-benzodioxol-5-yl)vinyl]-1,3,3-trimethyl-indol-1-ium-6-carboxylate CAS Name: 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethyl-6-indol-1-iumcarboxylic acid methyl ester IUPAC Name: methyl 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium-6-carboxylate Traditional Name: 2-[(E)-2-(1,3-benzodioxol-5-yl)vinyl]-1,3,3-trimethyl-indol-1-ium-6-carboxylic acid methyl ester Formula: C22H22NO4+ MolecularWeight: 364.41438

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=C(C=C(C=C2)C(=O)OC)[N+](=C1C=CC3=CC4=C(C=C3)OCO4)C)C

Isomeric SMILES

CC1(C2=C(C=C(C=C2)C(=O)OC)[N+](=C1/C=C/C3=CC4=C(C=C3)OCO4)C)C

InChI

InChI=1S/C22H22NO4/c1-22(2)16-8-7-15(21(24)25-4)12-17(16)23(3)20(22)10-6-14-5-9-18-19(11-14)27-13-26-18/h5-12H,13H2,1-4H3/q+1/b10-6+