2-[(2S)-4-(1,3-benzothiazol-2-ylmethyl)-1-[(2-methylphenyl)methyl]piperazin-1-ium-2-yl]ethanol

Systemtic Name: 2-[(2S)-4-(1,3-benzothiazol-2-ylmethyl)-1-[(2-methylphenyl)methyl]piperazin-1-ium-2-yl]ethanol Openeye Name: 2-[(2S)-4-(1,3-benzothiazol-2-ylmethyl)-1-(o-tolylmethyl)piperazin-1-ium-2-yl]ethanol CAS Name: 2-[(2S)-4-(1,3-benzothiazol-2-ylmethyl)-1-[(2-methylphenyl)methyl]-2-piperazin-1-iumyl]ethanol IUPAC Name: 2-[(2S)-4-(1,3-benzothiazol-2-ylmethyl)-1-[(2-methylphenyl)methyl]piperazin-1-ium-2-yl]ethanol Traditional Name: 2-[(2S)-4-(1,3-benzothiazol-2-ylmethyl)-1-(2-methylbenzyl)piperazin-1-ium-2-yl]ethanol Formula: C22H28N3OS+ MolecularWeight: 382.54222

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCN(CC2CCO)CC3=NC4=CC=CC=C4S3

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCN(C[C@@H]2CCO)CC3=NC4=CC=CC=C4S3

InChI

InChI=1S/C22H27N3OS/c1-17-6-2-3-7-18(17)14-25-12-11-24(15-19(25)10-13-26)16-22-23-20-8-4-5-9-21(20)27-22/h2-9,19,26H,10-16H2,1H3/p+1/t19-/m0/s1