2-[(2S)-4-(1,3-benzothiazol-2-ylmethyl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-1-ium-2-yl]ethanol

Systemtic Name: 2-[(2S)-4-(1,3-benzothiazol-2-ylmethyl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-1-ium-2-yl]ethanol Openeye Name: 2-[(2S)-4-(1,3-benzothiazol-2-ylmethyl)-1-[(6-methyl-2-pyridyl)methyl]piperazin-1-ium-2-yl]ethanol CAS Name: 2-[(2S)-4-(1,3-benzothiazol-2-ylmethyl)-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazin-1-iumyl]ethanol IUPAC Name: 2-[(2S)-4-(1,3-benzothiazol-2-ylmethyl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-1-ium-2-yl]ethanol Traditional Name: 2-[(2S)-4-(1,3-benzothiazol-2-ylmethyl)-1-[(6-methyl-2-pyridyl)methyl]piperazin-1-ium-2-yl]ethanol Formula: C21H27N4OS+ MolecularWeight: 383.53028

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=CC=C1)C[NH+]2CCN(CC2CCO)CC3=NC4=CC=CC=C4S3

Isomeric SMILES

CC1=NC(=CC=C1)C[NH+]2CCN(C[C@@H]2CCO)CC3=NC4=CC=CC=C4S3

InChI

InChI=1S/C21H26N4OS/c1-16-5-4-6-17(22-16)13-25-11-10-24(14-18(25)9-12-26)15-21-23-19-7-2-3-8-20(19)27-21/h2-8,18,26H,9-15H2,1H3/p+1/t18-/m0/s1