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

Systemtic Name: (2S,3S)-3-(4-butoxyphenyl)-2-phenyl-1-pyrrolidin-1-ium-1-yl-heptan-3-ol Openeye Name: (2S,3S)-3-(4-butoxyphenyl)-2-phenyl-1-pyrrolidin-1-ium-1-yl-heptan-3-ol CAS Name: (2S,3S)-3-(4-butoxyphenyl)-2-phenyl-1-(1-pyrrolidin-1-iumyl)-3-heptanol IUPAC Name: (2S,3S)-3-(4-butoxyphenyl)-2-phenyl-1-pyrrolidin-1-ium-1-ylheptan-3-ol Traditional Name: (2S,3S)-3-(4-butoxyphenyl)-2-phenyl-1-pyrrolidin-1-ium-1-yl-heptan-3-ol Formula: C27H40NO2+ MolecularWeight: 410.612

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H39NO2/c1-3-5-18-27(29,24-14-16-25(17-15-24)30-21-6-4-2)26(22-28-19-10-11-20-28)23-12-8-7-9-13-23/h7-9,12-17,26,29H,3-6,10-11,18-22H2,1-2H3/p+1/t26-,27-/m1/s1