(2S,3S)-3-(4-butoxyphenyl)-2-(4-fluorophenyl)-1-piperidin-1-ium-1-yl-heptan-3-ol

Systemtic Name: (2S,3S)-3-(4-butoxyphenyl)-2-(4-fluorophenyl)-1-piperidin-1-ium-1-yl-heptan-3-ol Openeye Name: (2S,3S)-3-(4-butoxyphenyl)-2-(4-fluorophenyl)-1-piperidin-1-ium-1-yl-heptan-3-ol CAS Name: (2S,3S)-3-(4-butoxyphenyl)-2-(4-fluorophenyl)-1-(1-piperidin-1-iumyl)-3-heptanol IUPAC Name: (2S,3S)-3-(4-butoxyphenyl)-2-(4-fluorophenyl)-1-piperidin-1-ium-1-ylheptan-3-ol Traditional Name: (2S,3S)-3-(4-butoxyphenyl)-2-(4-fluorophenyl)-1-piperidin-1-ium-1-yl-heptan-3-ol Formula: C28H41FNO2+ MolecularWeight: 442.629043

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C1=CC=C(C=C1)OCCCC)(C(C[NH+]2CCCCC2)C3=CC=C(C=C3)F)O

Isomeric SMILES

CCCC[C@@](C1=CC=C(C=C1)OCCCC)([C@H](C[NH+]2CCCCC2)C3=CC=C(C=C3)F)O

InChI

InChI=1S/C28H40FNO2/c1-3-5-18-28(31,24-12-16-26(17-13-24)32-21-6-4-2)27(22-30-19-8-7-9-20-30)23-10-14-25(29)15-11-23/h10-17,27,31H,3-9,18-22H2,1-2H3/p+1/t27-,28-/m1/s1