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

Systemtic Name: (2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-ethoxyphenyl)-2-phenoxy-pentan-3-ol Openeye Name: (2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-ethoxyphenyl)-2-phenoxy-pentan-3-ol CAS Name: (2S,3R)-1-(1-azepan-1-iumyl)-3-(4-ethoxyphenyl)-2-phenoxy-3-pentanol IUPAC Name: (2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-ethoxyphenyl)-2-phenoxypentan-3-ol Traditional Name: (2S,3R)-1-(azepan-1-ium-1-yl)-2-phenoxy-3-p-phenetyl-pentan-3-ol Formula: C25H36NO3+ MolecularWeight: 398.55824

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H35NO3/c1-3-25(27,21-14-16-22(17-15-21)28-4-2)24(29-23-12-8-7-9-13-23)20-26-18-10-5-6-11-19-26/h7-9,12-17,24,27H,3-6,10-11,18-20H2,1-2H3/p+1/t24-,25+/m0/s1