2-[4-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)-1-[(3-methylphenyl)methyl]-1-octylsulfonyl-piperazin-1-ium-2-yl]ethanamide

Systemtic Name: 2-[4-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)-1-[(3-methylphenyl)methyl]-1-octylsulfonyl-piperazin-1-ium-2-yl]ethanamide Openeye Name: 2-[4-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)-1-(m-tolylmethyl)-1-octylsulfonyl-piperazin-1-ium-2-yl]acetamide CAS Name: 2-[4-[2-(1-imidazolyl)-6-methyl-4-pyrimidinyl]-1-[(3-methylphenyl)methyl]-1-octylsulfonyl-2-piperazin-1-iumyl]acetamide IUPAC Name: 2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-[(3-methylphenyl)methyl]-1-octylsulfonylpiperazin-1-ium-2-yl]acetamide Traditional Name: 2-[4-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)-1-(3-methylbenzyl)-1-octylsulfonyl-piperazin-1-ium-2-yl]acetamide Formula: C30H44N7O3S+ MolecularWeight: 582.78046

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCS(=O)(=O)[N+]1(CCN(CC1CC(=O)N)C2=NC(=NC(=C2)C)N3C=CN=C3)CC4=CC=CC(=C4)C

Isomeric SMILES

CCCCCCCCS(=O)(=O)[N+]1(CCN(CC1CC(=O)N)C2=NC(=NC(=C2)C)N3C=CN=C3)CC4=CC=CC(=C4)C

InChI

InChI=1S/C30H43N7O3S/c1-4-5-6-7-8-9-17-41(39,40)37(22-26-12-10-11-24(2)18-26)16-15-35(21-27(37)20-28(31)38)29-19-25(3)33-30(34-29)36-14-13-32-23-36/h10-14,18-19,23,27H,4-9,15-17,20-22H2,1-3H3,(H-,31,38)/p+1