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

Systemtic Name: ethyl 4-[2-[2,5-dimethyl-1-(phenylmethyl)pyrrol-3-yl]-2-oxidanylidene-ethyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[2-[2,5-dimethyl-1-(phenylmethyl)-3-pyrrolyl]-2-oxoethyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C22H30N3O3+ MolecularWeight: 384.4919

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H29N3O3/c1-4-28-22(27)24-12-10-23(11-13-24)16-21(26)20-14-17(2)25(18(20)3)15-19-8-6-5-7-9-19/h5-9,14H,4,10-13,15-16H2,1-3H3/p+1