(2R,3S)-4-(azepan-1-ium-1-yl)-2-(4-bromophenyl)-1,3-diphenyl-butan-2-ol

Systemtic Name: (2R,3S)-4-(azepan-1-ium-1-yl)-2-(4-bromophenyl)-1,3-diphenyl-butan-2-ol Openeye Name: (2R,3S)-4-(azepan-1-ium-1-yl)-2-(4-bromophenyl)-1,3-diphenyl-butan-2-ol CAS Name: (2R,3S)-4-(1-azepan-1-iumyl)-2-(4-bromophenyl)-1,3-diphenyl-2-butanol IUPAC Name: (2R,3S)-4-(azepan-1-ium-1-yl)-2-(4-bromophenyl)-1,3-diphenylbutan-2-ol Traditional Name: (2R,3S)-4-(azepan-1-ium-1-yl)-2-(4-bromophenyl)-1,3-diphenyl-butan-2-ol Formula: C28H33BrNO+ MolecularWeight: 479.47172

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC(C2=CC=CC=C2)C(CC3=CC=CC=C3)(C4=CC=C(C=C4)Br)O

Isomeric SMILES

C1CCC[NH+](CC1)C[C@H](C2=CC=CC=C2)[C@](CC3=CC=CC=C3)(C4=CC=C(C=C4)Br)O

InChI

InChI=1S/C28H32BrNO/c29-26-17-15-25(16-18-26)28(31,21-23-11-5-3-6-12-23)27(24-13-7-4-8-14-24)22-30-19-9-1-2-10-20-30/h3-8,11-18,27,31H,1-2,9-10,19-22H2/p+1/t27-,28+/m1/s1