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

Systemtic Name: (2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-ethoxyphenyl)-4-methyl-2-phenoxy-pentan-3-ol Openeye Name: (2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-ethoxyphenyl)-4-methyl-2-phenoxy-pentan-3-ol CAS Name: (2S,3R)-1-(1-azepan-1-iumyl)-3-(4-ethoxyphenyl)-4-methyl-2-phenoxy-3-pentanol IUPAC Name: (2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-ethoxyphenyl)-4-methyl-2-phenoxypentan-3-ol Traditional Name: (2S,3R)-1-(azepan-1-ium-1-yl)-4-methyl-2-phenoxy-3-p-phenetyl-pentan-3-ol Formula: C26H38NO3+ MolecularWeight: 412.58482

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H37NO3/c1-4-29-23-16-14-22(15-17-23)26(28,21(2)3)25(30-24-12-8-7-9-13-24)20-27-18-10-5-6-11-19-27/h7-9,12-17,21,25,28H,4-6,10-11,18-20H2,1-3H3/p+1/t25-,26+/m0/s1