1-[2-azanyl-1-(2,6-diethylphenyl)-2-oxidanylidene-ethyl]-1-(1,3-benzodioxol-5-yl)pyrrolidin-1-ium-3-carboxylic acid

Systemtic Name: 1-[2-azanyl-1-(2,6-diethylphenyl)-2-oxidanylidene-ethyl]-1-(1,3-benzodioxol-5-yl)pyrrolidin-1-ium-3-carboxylic acid Openeye Name: 1-[2-amino-1-(2,6-diethylphenyl)-2-oxo-ethyl]-1-(1,3-benzodioxol-5-yl)pyrrolidin-1-ium-3-carboxylic acid CAS Name: 1-[2-amino-1-(2,6-diethylphenyl)-2-oxoethyl]-1-(1,3-benzodioxol-5-yl)-3-pyrrolidin-1-iumcarboxylic acid IUPAC Name: 1-[2-amino-1-(2,6-diethylphenyl)-2-oxoethyl]-1-(1,3-benzodioxol-5-yl)pyrrolidin-1-ium-3-carboxylic acid Traditional Name: 1-[2-amino-1-(2,6-diethylphenyl)-2-keto-ethyl]-1-(1,3-benzodioxol-5-yl)pyrrolidin-1-ium-3-carboxylic acid Formula: C24H29N2O5+ MolecularWeight: 425.49746

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=CC=C1)CC)C(C(=O)N)[N+]2(CCC(C2)C(=O)O)C3=CC4=C(C=C3)OCO4

Isomeric SMILES

CCC1=C(C(=CC=C1)CC)C(C(=O)N)[N+]2(CCC(C2)C(=O)O)C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C24H28N2O5/c1-3-15-6-5-7-16(4-2)21(15)22(23(25)27)26(11-10-17(13-26)24(28)29)18-8-9-19-20(12-18)31-14-30-19/h5-9,12,17,22H,3-4,10-11,13-14H2,1-2H3,(H2-,25,27,28,29)/p+1