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

Systemtic Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-butoxyphenyl)-2-phenyl-heptan-3-ol Openeye Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-butoxyphenyl)-2-phenyl-heptan-3-ol CAS Name: (2S,3S)-1-(1-azepan-1-iumyl)-3-(4-butoxyphenyl)-2-phenyl-3-heptanol IUPAC Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-butoxyphenyl)-2-phenylheptan-3-ol Traditional Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-butoxyphenyl)-2-phenyl-heptan-3-ol Formula: C29H44NO2+ MolecularWeight: 438.66516

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C29H43NO2/c1-3-5-20-29(31,26-16-18-27(19-17-26)32-23-6-4-2)28(25-14-10-9-11-15-25)24-30-21-12-7-8-13-22-30/h9-11,14-19,28,31H,3-8,12-13,20-24H2,1-2H3/p+1/t28-,29-/m1/s1