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

Systemtic Name: 2-[(2S)-4-(1,3-benzothiazol-2-ylmethyl)-1-[(4-methoxy-3-methyl-phenyl)methyl]piperazin-1-ium-2-yl]ethanol Openeye Name: 2-[(2S)-4-(1,3-benzothiazol-2-ylmethyl)-1-[(4-methoxy-3-methyl-phenyl)methyl]piperazin-1-ium-2-yl]ethanol CAS Name: 2-[(2S)-4-(1,3-benzothiazol-2-ylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]-2-piperazin-1-iumyl]ethanol IUPAC Name: 2-[(2S)-4-(1,3-benzothiazol-2-ylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-ium-2-yl]ethanol Traditional Name: 2-[(2S)-4-(1,3-benzothiazol-2-ylmethyl)-1-(4-methoxy-3-methyl-benzyl)piperazin-1-ium-2-yl]ethanol Formula: C23H30N3O2S+ MolecularWeight: 412.5682

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H29N3O2S/c1-17-13-18(7-8-21(17)28-2)14-26-11-10-25(15-19(26)9-12-27)16-23-24-20-5-3-4-6-22(20)29-23/h3-8,13,19,27H,9-12,14-16H2,1-2H3/p+1/t19-/m0/s1