4-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3,3-dimethyl-piperazin-4-ium-2-one

Systemtic Name: 4-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3,3-dimethyl-piperazin-4-ium-2-one Openeye Name: 4-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3,3-dimethyl-piperazin-4-ium-2-one CAS Name: 4-[[2-ethylsulfonyl-3-(3-phenylpropyl)-4-imidazolyl]methyl]-3,3-dimethyl-2-piperazin-4-iumone IUPAC Name: 4-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3,3-dimethylpiperazin-4-ium-2-one Traditional Name: 4-[[2-esyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3,3-dimethyl-piperazin-4-ium-2-one Formula: C21H31N4O3S+ MolecularWeight: 419.56084

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)C1=NC=C(N1CCCC2=CC=CC=C2)C[NH+]3CCNC(=O)C3(C)C

Isomeric SMILES

CCS(=O)(=O)C1=NC=C(N1CCCC2=CC=CC=C2)C[NH+]3CCNC(=O)C3(C)C

InChI

InChI=1S/C21H30N4O3S/c1-4-29(27,28)20-23-15-18(16-24-14-12-22-19(26)21(24,2)3)25(20)13-8-11-17-9-6-5-7-10-17/h5-7,9-10,15H,4,8,11-14,16H2,1-3H3,(H,22,26)/p+1