(2S,3S)-1-(azepan-1-ium-1-yl)-2-phenyl-3-(4-propoxyphenyl)hexan-3-ol

Systemtic Name: (2S,3S)-1-(azepan-1-ium-1-yl)-2-phenyl-3-(4-propoxyphenyl)hexan-3-ol Openeye Name: (2S,3S)-1-(azepan-1-ium-1-yl)-2-phenyl-3-(4-propoxyphenyl)hexan-3-ol CAS Name: (2S,3S)-1-(1-azepan-1-iumyl)-2-phenyl-3-(4-propoxyphenyl)-3-hexanol IUPAC Name: (2S,3S)-1-(azepan-1-ium-1-yl)-2-phenyl-3-(4-propoxyphenyl)hexan-3-ol Traditional Name: (2S,3S)-1-(azepan-1-ium-1-yl)-2-phenyl-3-(4-propoxyphenyl)hexan-3-ol Formula: C27H40NO2+ MolecularWeight: 410.612

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C1=CC=C(C=C1)OCCC)(C(C[NH+]2CCCCCC2)C3=CC=CC=C3)O

Isomeric SMILES

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

InChI

InChI=1S/C27H39NO2/c1-3-18-27(29,24-14-16-25(17-15-24)30-21-4-2)26(23-12-8-7-9-13-23)22-28-19-10-5-6-11-20-28/h7-9,12-17,26,29H,3-6,10-11,18-22H2,1-2H3/p+1/t26-,27-/m1/s1