(2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-butoxyphenyl)-5-methyl-2-phenyl-hexan-3-ol

Systemtic Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-butoxyphenyl)-5-methyl-2-phenyl-hexan-3-ol Openeye Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-butoxyphenyl)-5-methyl-2-phenyl-hexan-3-ol CAS Name: (2S,3S)-1-(1-azepan-1-iumyl)-3-(4-butoxyphenyl)-5-methyl-2-phenyl-3-hexanol IUPAC Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-butoxyphenyl)-5-methyl-2-phenylhexan-3-ol Traditional Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-butoxyphenyl)-5-methyl-2-phenyl-hexan-3-ol Formula: C29H44NO2+ MolecularWeight: 438.66516

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C29H43NO2/c1-4-5-21-32-27-17-15-26(16-18-27)29(31,22-24(2)3)28(25-13-9-8-10-14-25)23-30-19-11-6-7-12-20-30/h8-10,13-18,24,28,31H,4-7,11-12,19-23H2,1-3H3/p+1/t28-,29-/m1/s1