(4-bromophenyl)-[4-[(2S)-3-(3-methylphenoxy)-2-oxidanyl-propyl]piperazin-4-ium-1-yl]methanone

Systemtic Name: (4-bromophenyl)-[4-[(2S)-3-(3-methylphenoxy)-2-oxidanyl-propyl]piperazin-4-ium-1-yl]methanone Openeye Name: (4-bromophenyl)-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]methanone CAS Name: (4-bromophenyl)-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1-piperazin-4-iumyl]methanone IUPAC Name: (4-bromophenyl)-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]methanone Traditional Name: (4-bromophenyl)-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]methanone Formula: C21H26BrN2O3+ MolecularWeight: 434.34674

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCC(C[NH+]2CCN(CC2)C(=O)C3=CC=C(C=C3)Br)O

Isomeric SMILES

CC1=CC(=CC=C1)OC[C@H](C[NH+]2CCN(CC2)C(=O)C3=CC=C(C=C3)Br)O

InChI

InChI=1S/C21H25BrN2O3/c1-16-3-2-4-20(13-16)27-15-19(25)14-23-9-11-24(12-10-23)21(26)17-5-7-18(22)8-6-17/h2-8,13,19,25H,9-12,14-15H2,1H3/p+1/t19-/m0/s1