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

Systemtic Name: (2S,3R)-1-(azepan-1-ium-1-yl)-4-methyl-3-(4-methylphenyl)-2-phenoxy-pentan-3-ol Openeye Name: (2S,3R)-1-(azepan-1-ium-1-yl)-4-methyl-2-phenoxy-3-(p-tolyl)pentan-3-ol CAS Name: (2S,3R)-1-(1-azepan-1-iumyl)-4-methyl-3-(4-methylphenyl)-2-phenoxy-3-pentanol IUPAC Name: (2S,3R)-1-(azepan-1-ium-1-yl)-4-methyl-3-(4-methylphenyl)-2-phenoxypentan-3-ol Traditional Name: (2S,3R)-1-(azepan-1-ium-1-yl)-4-methyl-2-phenoxy-3-(p-tolyl)pentan-3-ol Formula: C25H36NO2+ MolecularWeight: 382.55884

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(C(C)C)(C(C[NH+]2CCCCCC2)OC3=CC=CC=C3)O

Isomeric SMILES

CC1=CC=C(C=C1)[C@@]([C@H](C[NH+]2CCCCCC2)OC3=CC=CC=C3)(C(C)C)O

InChI

InChI=1S/C25H35NO2/c1-20(2)25(27,22-15-13-21(3)14-16-22)24(28-23-11-7-6-8-12-23)19-26-17-9-4-5-10-18-26/h6-8,11-16,20,24,27H,4-5,9-10,17-19H2,1-3H3/p+1/t24-,25+/m0/s1