(3S)-1-(3-ethoxyphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione

Systemtic Name: (3S)-1-(3-ethoxyphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione Openeye Name: (3S)-1-(3-ethoxyphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione CAS Name: (3S)-1-(3-ethoxyphenyl)-3-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]pyrrolidine-2,5-dione IUPAC Name: (3S)-1-(3-ethoxyphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione Traditional Name: (3S)-1-m-phenetyl-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-quinone Formula: C21H26N4O3+2 MolecularWeight: 382.45614

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=CC(=C1)N2C(=O)CC(C2=O)[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

CCOC1=CC=CC(=C1)N2C(=O)C[C@@H](C2=O)[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C21H24N4O3/c1-2-28-17-7-5-6-16(14-17)25-20(26)15-18(21(25)27)23-10-12-24(13-11-23)19-8-3-4-9-22-19/h3-9,14,18H,2,10-13,15H2,1H3/p+2/t18-/m0/s1