(2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-ethoxyphenyl)-5-methyl-2-phenoxy-hexan-3-ol

Systemtic Name: (2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-ethoxyphenyl)-5-methyl-2-phenoxy-hexan-3-ol Openeye Name: (2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-ethoxyphenyl)-5-methyl-2-phenoxy-hexan-3-ol CAS Name: (2S,3R)-1-(1-azepan-1-iumyl)-3-(4-ethoxyphenyl)-5-methyl-2-phenoxy-3-hexanol IUPAC Name: (2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-ethoxyphenyl)-5-methyl-2-phenoxyhexan-3-ol Traditional Name: (2S,3R)-1-(azepan-1-ium-1-yl)-5-methyl-2-phenoxy-3-p-phenetyl-hexan-3-ol Formula: C27H40NO3+ MolecularWeight: 426.6114

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)C(CC(C)C)(C(C[NH+]2CCCCCC2)OC3=CC=CC=C3)O

Isomeric SMILES

CCOC1=CC=C(C=C1)[C@](CC(C)C)([C@H](C[NH+]2CCCCCC2)OC3=CC=CC=C3)O

InChI

InChI=1S/C27H39NO3/c1-4-30-24-16-14-23(15-17-24)27(29,20-22(2)3)26(31-25-12-8-7-9-13-25)21-28-18-10-5-6-11-19-28/h7-9,12-17,22,26,29H,4-6,10-11,18-21H2,1-3H3/p+1/t26-,27+/m0/s1