(3R)-3-ethyl-4-[(2-ethylsulfonyl-3-phenethyl-imidazol-4-yl)methyl]piperazin-4-ium-2-one

Systemtic Name: (3R)-3-ethyl-4-[(2-ethylsulfonyl-3-phenethyl-imidazol-4-yl)methyl]piperazin-4-ium-2-one Openeye Name: (3R)-3-ethyl-4-[(2-ethylsulfonyl-3-phenethyl-imidazol-4-yl)methyl]piperazin-4-ium-2-one CAS Name: (3R)-3-ethyl-4-[(2-ethylsulfonyl-3-phenethyl-4-imidazolyl)methyl]-2-piperazin-4-iumone IUPAC Name: (3R)-3-ethyl-4-[(2-ethylsulfonyl-3-phenethylimidazol-4-yl)methyl]piperazin-4-ium-2-one Traditional Name: (3R)-4-[(2-esyl-3-phenethyl-imidazol-4-yl)methyl]-3-ethyl-piperazin-4-ium-2-one Formula: C20H29N4O3S+ MolecularWeight: 405.53426

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(=O)NCC[NH+]1CC2=CN=C(N2CCC3=CC=CC=C3)S(=O)(=O)CC

Isomeric SMILES

CC[C@@H]1C(=O)NCC[NH+]1CC2=CN=C(N2CCC3=CC=CC=C3)S(=O)(=O)CC

InChI

InChI=1S/C20H28N4O3S/c1-3-18-19(25)21-11-13-23(18)15-17-14-22-20(28(26,27)4-2)24(17)12-10-16-8-6-5-7-9-16/h5-9,14,18H,3-4,10-13,15H2,1-2H3,(H,21,25)/p+1/t18-/m1/s1