(2S,3R)-1-(azepan-1-ium-1-yl)-6-methyl-3-(4-methylphenyl)-2-phenoxy-heptan-3-ol

Systemtic Name: (2S,3R)-1-(azepan-1-ium-1-yl)-6-methyl-3-(4-methylphenyl)-2-phenoxy-heptan-3-ol Openeye Name: (2S,3R)-1-(azepan-1-ium-1-yl)-6-methyl-2-phenoxy-3-(p-tolyl)heptan-3-ol CAS Name: (2S,3R)-1-(1-azepan-1-iumyl)-6-methyl-3-(4-methylphenyl)-2-phenoxy-3-heptanol IUPAC Name: (2S,3R)-1-(azepan-1-ium-1-yl)-6-methyl-3-(4-methylphenyl)-2-phenoxyheptan-3-ol Traditional Name: (2S,3R)-1-(azepan-1-ium-1-yl)-6-methyl-2-phenoxy-3-(p-tolyl)heptan-3-ol Formula: C27H40NO2+ MolecularWeight: 410.612

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H39NO2/c1-22(2)17-18-27(29,24-15-13-23(3)14-16-24)26(30-25-11-7-6-8-12-25)21-28-19-9-4-5-10-20-28/h6-8,11-16,22,26,29H,4-5,9-10,17-21H2,1-3H3/p+1/t26-,27+/m0/s1