(2S,3S)-6-methyl-2-phenyl-3-(4-propoxyphenyl)-1-pyrrolidin-1-ium-1-yl-heptan-3-ol

Systemtic Name: (2S,3S)-6-methyl-2-phenyl-3-(4-propoxyphenyl)-1-pyrrolidin-1-ium-1-yl-heptan-3-ol Openeye Name: (2S,3S)-6-methyl-2-phenyl-3-(4-propoxyphenyl)-1-pyrrolidin-1-ium-1-yl-heptan-3-ol CAS Name: (2S,3S)-6-methyl-2-phenyl-3-(4-propoxyphenyl)-1-(1-pyrrolidin-1-iumyl)-3-heptanol IUPAC Name: (2S,3S)-6-methyl-2-phenyl-3-(4-propoxyphenyl)-1-pyrrolidin-1-ium-1-ylheptan-3-ol Traditional Name: (2S,3S)-6-methyl-2-phenyl-3-(4-propoxyphenyl)-1-pyrrolidin-1-ium-1-yl-heptan-3-ol Formula: C27H40NO2+ MolecularWeight: 410.612

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=CC=C(C=C1)C(CCC(C)C)(C(C[NH+]2CCCC2)C3=CC=CC=C3)O

Isomeric SMILES

CCCOC1=CC=C(C=C1)[C@](CCC(C)C)([C@H](C[NH+]2CCCC2)C3=CC=CC=C3)O

InChI

InChI=1S/C27H39NO2/c1-4-20-30-25-14-12-24(13-15-25)27(29,17-16-22(2)3)26(21-28-18-8-9-19-28)23-10-6-5-7-11-23/h5-7,10-15,22,26,29H,4,8-9,16-21H2,1-3H3/p+1/t26-,27-/m1/s1