(3S)-1,3-dimethyl-4-[(3-phenethyl-2-propan-2-ylsulfonyl-imidazol-4-yl)methyl]piperazin-4-ium-2-one

Systemtic Name: (3S)-1,3-dimethyl-4-[(3-phenethyl-2-propan-2-ylsulfonyl-imidazol-4-yl)methyl]piperazin-4-ium-2-one Openeye Name: (3S)-4-[(2-isopropylsulfonyl-3-phenethyl-imidazol-4-yl)methyl]-1,3-dimethyl-piperazin-4-ium-2-one CAS Name: (3S)-1,3-dimethyl-4-[(3-phenethyl-2-propan-2-ylsulfonyl-4-imidazolyl)methyl]-2-piperazin-4-iumone IUPAC Name: (3S)-1,3-dimethyl-4-[(3-phenethyl-2-propan-2-ylsulfonylimidazol-4-yl)methyl]piperazin-4-ium-2-one Traditional Name: (3S)-4-[(2-isopropylsulfonyl-3-phenethyl-imidazol-4-yl)methyl]-1,3-dimethyl-piperazin-4-ium-2-one Formula: C21H31N4O3S+ MolecularWeight: 419.56084

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(=O)N(CC[NH+]1CC2=CN=C(N2CCC3=CC=CC=C3)S(=O)(=O)C(C)C)C

Isomeric SMILES

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

InChI

InChI=1S/C21H30N4O3S/c1-16(2)29(27,28)21-22-14-19(15-24-13-12-23(4)20(26)17(24)3)25(21)11-10-18-8-6-5-7-9-18/h5-9,14,16-17H,10-13,15H2,1-4H3/p+1/t17-/m0/s1