(2R,3S)-4-(azepan-1-ium-1-yl)-2-(4-methylphenyl)-3-phenoxy-1-phenyl-butan-2-ol

Systemtic Name: (2R,3S)-4-(azepan-1-ium-1-yl)-2-(4-methylphenyl)-3-phenoxy-1-phenyl-butan-2-ol Openeye Name: (2R,3S)-4-(azepan-1-ium-1-yl)-3-phenoxy-1-phenyl-2-(p-tolyl)butan-2-ol CAS Name: (2R,3S)-4-(1-azepan-1-iumyl)-2-(4-methylphenyl)-3-phenoxy-1-phenyl-2-butanol IUPAC Name: (2R,3S)-4-(azepan-1-ium-1-yl)-2-(4-methylphenyl)-3-phenoxy-1-phenylbutan-2-ol Traditional Name: (2R,3S)-4-(azepan-1-ium-1-yl)-3-phenoxy-1-phenyl-2-(p-tolyl)butan-2-ol Formula: C29H36NO2+ MolecularWeight: 430.60164

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(CC2=CC=CC=C2)(C(C[NH+]3CCCCCC3)OC4=CC=CC=C4)O

Isomeric SMILES

CC1=CC=C(C=C1)[C@](CC2=CC=CC=C2)([C@H](C[NH+]3CCCCCC3)OC4=CC=CC=C4)O

InChI

InChI=1S/C29H35NO2/c1-24-16-18-26(19-17-24)29(31,22-25-12-6-4-7-13-25)28(32-27-14-8-5-9-15-27)23-30-20-10-2-3-11-21-30/h4-9,12-19,28,31H,2-3,10-11,20-23H2,1H3/p+1/t28-,29+/m0/s1