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

Systemtic Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-butoxyphenyl)-2-phenyl-hexan-3-ol Openeye Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-butoxyphenyl)-2-phenyl-hexan-3-ol CAS Name: (2S,3S)-1-(1-azepan-1-iumyl)-3-(4-butoxyphenyl)-2-phenyl-3-hexanol IUPAC Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-butoxyphenyl)-2-phenylhexan-3-ol Traditional Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-butoxyphenyl)-2-phenyl-hexan-3-ol Formula: C28H42NO2+ MolecularWeight: 424.63858

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)C(CCC)(C(C[NH+]2CCCCCC2)C3=CC=CC=C3)O

Isomeric SMILES

CCCCOC1=CC=C(C=C1)[C@](CCC)([C@H](C[NH+]2CCCCCC2)C3=CC=CC=C3)O

InChI

InChI=1S/C28H41NO2/c1-3-5-22-31-26-17-15-25(16-18-26)28(30,19-4-2)27(24-13-9-8-10-14-24)23-29-20-11-6-7-12-21-29/h8-10,13-18,27,30H,3-7,11-12,19-23H2,1-2H3/p+1/t27-,28-/m1/s1