3-(2-azanylethylamino)-2-methyl-4-[1-(2-methyl-2-sulfanyl-propyl)-4-(phenylmethyl)piperazin-1-ium-1-yl]butane-2-thiol

Systemtic Name: 3-(2-azanylethylamino)-2-methyl-4-[1-(2-methyl-2-sulfanyl-propyl)-4-(phenylmethyl)piperazin-1-ium-1-yl]butane-2-thiol Openeye Name: 3-(2-aminoethylamino)-4-[4-benzyl-1-(2-methyl-2-sulfanyl-propyl)piperazin-1-ium-1-yl]-2-methyl-butane-2-thiol CAS Name: 3-(2-aminoethylamino)-4-[1-(2-mercapto-2-methylpropyl)-4-(phenylmethyl)-1-piperazin-1-iumyl]-2-methyl-2-butanethiol IUPAC Name: 3-(2-aminoethylamino)-4-[4-benzyl-1-(2-methyl-2-sulfanylpropyl)piperazin-1-ium-1-yl]-2-methylbutane-2-thiol Traditional Name: 3-(2-aminoethylamino)-4-[4-benzyl-1-(2-mercapto-2-methyl-propyl)piperazin-1-ium-1-yl]-2-methyl-butane-2-thiol Formula: C22H41N4S2+ MolecularWeight: 425.71774

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C[N+]1(CCN(CC1)CC2=CC=CC=C2)CC(C(C)(C)S)NCCN)S

Isomeric SMILES

CC(C)(C[N+]1(CCN(CC1)CC2=CC=CC=C2)CC(C(C)(C)S)NCCN)S

InChI

InChI=1S/C22H40N4S2/c1-21(2,27)18-26(17-20(22(3,4)28)24-11-10-23)14-12-25(13-15-26)16-19-8-6-5-7-9-19/h5-9,20,24H,10-18,23H2,1-4H3,(H-,27,28)/p+1