(2S,3S)-3-(4-butoxyphenyl)-2-phenyl-1-pyrrolidin-1-ium-1-yl-octan-3-ol

Systemtic Name: (2S,3S)-3-(4-butoxyphenyl)-2-phenyl-1-pyrrolidin-1-ium-1-yl-octan-3-ol Openeye Name: (2S,3S)-3-(4-butoxyphenyl)-2-phenyl-1-pyrrolidin-1-ium-1-yl-octan-3-ol CAS Name: (2S,3S)-3-(4-butoxyphenyl)-2-phenyl-1-(1-pyrrolidin-1-iumyl)-3-octanol IUPAC Name: (2S,3S)-3-(4-butoxyphenyl)-2-phenyl-1-pyrrolidin-1-ium-1-yloctan-3-ol Traditional Name: (2S,3S)-3-(4-butoxyphenyl)-2-phenyl-1-pyrrolidin-1-ium-1-yl-octan-3-ol Formula: C28H42NO2+ MolecularWeight: 424.63858

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(C1=CC=C(C=C1)OCCCC)(C(C[NH+]2CCCC2)C3=CC=CC=C3)O

Isomeric SMILES

CCCCC[C@@](C1=CC=C(C=C1)OCCCC)([C@H](C[NH+]2CCCC2)C3=CC=CC=C3)O

InChI

InChI=1S/C28H41NO2/c1-3-5-10-19-28(30,25-15-17-26(18-16-25)31-22-6-4-2)27(23-29-20-11-12-21-29)24-13-8-7-9-14-24/h7-9,13-18,27,30H,3-6,10-12,19-23H2,1-2H3/p+1/t27-,28-/m1/s1