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

Systemtic Name: (2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-ethoxyphenyl)-6-methyl-2-phenoxy-heptan-3-ol Openeye Name: (2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-ethoxyphenyl)-6-methyl-2-phenoxy-heptan-3-ol CAS Name: (2S,3R)-1-(1-azepan-1-iumyl)-3-(4-ethoxyphenyl)-6-methyl-2-phenoxy-3-heptanol IUPAC Name: (2S,3R)-1-(azepan-1-ium-1-yl)-3-(4-ethoxyphenyl)-6-methyl-2-phenoxyheptan-3-ol Traditional Name: (2S,3R)-1-(azepan-1-ium-1-yl)-6-methyl-2-phenoxy-3-p-phenetyl-heptan-3-ol Formula: C28H42NO3+ MolecularWeight: 440.63798

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H41NO3/c1-4-31-25-16-14-24(15-17-25)28(30,19-18-23(2)3)27(32-26-12-8-7-9-13-26)22-29-20-10-5-6-11-21-29/h7-9,12-17,23,27,30H,4-6,10-11,18-22H2,1-3H3/p+1/t27-,28+/m0/s1