ethyl 4-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[2-(2,5-dimethyl-1-piperonyl-pyrrol-3-yl)-2-keto-ethyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C23H30N3O5+ MolecularWeight: 428.5014

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CC(=O)C2=C(N(C(=C2)C)CC3=CC4=C(C=C3)OCO4)C

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CC(=O)C2=C(N(C(=C2)C)CC3=CC4=C(C=C3)OCO4)C

InChI

InChI=1S/C23H29N3O5/c1-4-29-23(28)25-9-7-24(8-10-25)14-20(27)19-11-16(2)26(17(19)3)13-18-5-6-21-22(12-18)31-15-30-21/h5-6,11-12H,4,7-10,13-15H2,1-3H3/p+1