potassium;(3R)-1-azabicyclo[2.2.2]octan-3-ol;(2S)-bicyclo[2.2.2]octan-2-ol;(2R)-bicyclo[2.2.2]octan-2-ol;5-ethyl-2-methylpyridine;iodobenzene;bis((3R)-3-[4-(4-methylphenyl)phenoxy]-1-azabicyclo[2.2.2]octane);2-methylpropan-2-olate;phenol;(2S)-2-phenoxybicyclo[2.2.2]octane;propane;sulfane

C110H162IKN4O8S — CID 160867368

IUPACpotassium;(3R)-1-azabicyclo[2.2.2]octan-3-ol;(2S)-bicyclo[2.2.2]octan-2-ol;(2R)-bicyclo[2.2.2]octan-2-ol;5-ethyl-2-methylpyridine;iodobenzene;bis((3R)-3-[4-(4-methylphenyl)phenoxy]-1-azabicyclo[2.2.2]octane);2-methylpropan-2-olate;phenol;(2S)-2-phenoxybicyclo[2.2.2]octane;propane;sulfane
SMILESCC(C)(C)[O-].CCC.CCC.CCC.CCc1ccc(C)nc1.Cc1ccc(-c2ccc(O[C@H]3CN4CCC3CC4)cc2)cc1.Cc1ccc(-c2ccc(O[C@H]3CN4CCC3CC4)cc2)cc1.Ic1ccccc1.O[C@@H]1CC2CCC1CC2.O[C@H]1CC2CCC1CC2.O[C@H]1CN2CCC1CC2.Oc1ccccc1.S.[K+].c1ccc(O[C@H]2CC3CCC2CC3)cc1
InChIInChI=1S/2C20H23NO.C14H18O.C8H11N.2C8H14O.C7H13NO.C6H5I.C6H6O.C4H9O.3C3H8.K.H2S/c2*1-15-2-4-16(5-3-15)17-6-8-19(9-7-17)22-20-14-21-12-10-18(20)11-13-21;1-2-4-13(5-3-1)15-14-10-11-6-8-12(14)9-7-11;1-3-8-5-4-7(2)9-6-8;2*9-8-5-6-1-3-7(8)4-2-6;9-7-5-8-3-1-6(7)2-4-8;2*7-6-4-2-1-3-5-6;1-4(2,3)5;3*1-3-2;;/h2*2-9,18,20H,10-14H2,1H3;1-5,11-12,14H,6-10H2;4-6H,3H2,1-2H3;2*6-9H,1-5H2;6-7,9H,1-5H2;1-5H;1-5,7H;1-3H3;3*3H2,1-2H3;;1H2/q;;;;;;;;;-1;;;;+1;/t2*20-;11?,12?,14-;;2*6?,7?,8-;7-;;;;;;;;/m000.100......../s1
InChIKeySLHIMRXKZDTXTK-FHUVBNGESA-N
MW1866.59 g/mol
LogP22.25
Rot. Bonds9

About potassium;(3R)-1-azabicyclo[2.2.2]octan-3-ol;(2S)-bicyclo[2.2.2]octan-2-ol;(2R)-bicyclo[2.2.2]octan-2-ol;5-ethyl-2-methylpyridine;iodobenzene;bis((3R)-3-[4-(4-methylphenyl)phenoxy]-1-azabicyclo[2.2.2]octane);2-methylpropan-2-olate;phenol;(2S)-2-phenoxybicyclo[2.2.2]octane;propane;sulfane

potassium;(3R)-1-azabicyclo[2.2.2]octan-3-ol;(2S)-bicyclo[2.2.2]octan-2-ol;(2R)-bicyclo[2.2.2]octan-2-ol;5-ethyl-2-methylpyridine;iodobenzene;bis((3R)-3-[4-(4-methylphenyl)phenoxy]-1-azabicyclo[2.2.2]octane);2-methylpropan-2-olate;phenol;(2S)-2-phenoxybicyclo[2.2.2]octane;propane;sulfane (PubChem CID 160867368) has the molecular formula C110H162IKN4O8S and a molecular weight of 1866.59 g/mol. Its IUPAC name is potassium;(3R)-1-azabicyclo[2.2.2]octan-3-ol;(2S)-bicyclo[2.2.2]octan-2-ol;(2R)-bicyclo[2.2.2]octan-2-ol;5-ethyl-2-methylpyridine;iodobenzene;bis((3R)-3-[4-(4-methylphenyl)phenoxy]-1-azabicyclo[2.2.2]octane);2-methylpropan-2-olate;phenol;(2S)-2-phenoxybicyclo[2.2.2]octane;propane;sulfane.

Molecular Properties

Compound Namepotassium;(3R)-1-azabicyclo[2.2.2]octan-3-ol;(2S)-bicyclo[2.2.2]octan-2-ol;(2R)-bicyclo[2.2.2]octan-2-ol;5-ethyl-2-methylpyridine;iodobenzene;bis((3R)-3-[4-(4-methylphenyl)phenoxy]-1-azabicyclo[2.2.2]octane);2-methylpropan-2-olate;phenol;(2S)-2-phenoxybicyclo[2.2.2]octane;propane;sulfane
PubChem CID160867368
Molecular FormulaC110H162IKN4O8S
Molecular Weight1866.59 g/mol
Exact Mass1865.08
IUPAC Namepotassium;(3R)-1-azabicyclo[2.2.2]octan-3-ol;(2S)-bicyclo[2.2.2]octan-2-ol;(2R)-bicyclo[2.2.2]octan-2-ol;5-ethyl-2-methylpyridine;iodobenzene;bis((3R)-3-[4-(4-methylphenyl)phenoxy]-1-azabicyclo[2.2.2]octane);2-methylpropan-2-olate;phenol;(2S)-2-phenoxybicyclo[2.2.2]octane;propane;sulfane
SMILESCC(C)(C)[O-].CCC.CCC.CCC.CCc1ccc(C)nc1.Cc1ccc(-c2ccc(O[C@H]3CN4CCC3CC4)cc2)cc1.Cc1ccc(-c2ccc(O[C@H]3CN4CCC3CC4)cc2)cc1.Ic1ccccc1.O[C@@H]1CC2CCC1CC2.O[C@H]1CC2CCC1CC2.O[C@H]1CN2CCC1CC2.Oc1ccccc1.S.[K+].c1ccc(O[C@H]2CC3CCC2CC3)cc1
InChIInChI=1S/2C20H23NO.C14H18O.C8H11N.2C8H14O.C7H13NO.C6H5I.C6H6O.C4H9O.3C3H8.K.H2S/c2*1-15-2-4-16(5-3-15)17-6-8-19(9-7-17)22-20-14-21-12-10-18(20)11-13-21;1-2-4-13(5-3-1)15-14-10-11-6-8-12(14)9-7-11;1-3-8-5-4-7(2)9-6-8;2*9-8-5-6-1-3-7(8)4-2-6;9-7-5-8-3-1-6(7)2-4-8;2*7-6-4-2-1-3-5-6;1-4(2,3)5;3*1-3-2;;/h2*2-9,18,20H,10-14H2,1H3;1-5,11-12,14H,6-10H2;4-6H,3H2,1-2H3;2*6-9H,1-5H2;6-7,9H,1-5H2;1-5H;1-5,7H;1-3H3;3*3H2,1-2H3;;1H2/q;;;;;;;;;-1;;;;+1;/t2*20-;11?,12?,14-;;2*6?,7?,8-;7-;;;;;;;;/m000.100......../s1
InChIKeySLHIMRXKZDTXTK-FHUVBNGESA-N
XLogP22.25
TPSA154.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001866.59
LogP ≤ 522.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze potassium;(3R)-1-azabicyclo[2.2.2]octan-3-ol;(2S)-bicyclo[2.2.2]octan-2-ol;(2R)-bicyclo[2.2.2]octan-2-ol;5-ethyl-2-methylpyridine;iodobenzene;bis((3R)-3-[4-(4-methylphenyl)phenoxy]-1-azabicyclo[2.2.2]octane);2-methylpropan-2-olate;phenol;(2S)-2-phenoxybicyclo[2.2.2]octane;propane;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium;(3R)-1-azabicyclo[2.2.2]octan-3-ol;(2S)-bicyclo[2.2.2]octan-2-ol;(2R)-bicyclo[2.2.2]octan-2-ol;5-ethyl-2-methylpyridine;iodobenzene;bis((3R)-3-[4-(4-methylphenyl)phenoxy]-1-azabicyclo[2.2.2]octane);2-methylpropan-2-olate;phenol;(2S)-2-phenoxybicyclo[2.2.2]octane;propane;sulfane?
The IUPAC name of potassium;(3R)-1-azabicyclo[2.2.2]octan-3-ol;(2S)-bicyclo[2.2.2]octan-2-ol;(2R)-bicyclo[2.2.2]octan-2-ol;5-ethyl-2-methylpyridine;iodobenzene;bis((3R)-3-[4-(4-methylphenyl)phenoxy]-1-azabicyclo[2.2.2]octane);2-methylpropan-2-olate;phenol;(2S)-2-phenoxybicyclo[2.2.2]octane;propane;sulfane (CID 160867368) is potassium;(3R)-1-azabicyclo[2.2.2]octan-3-ol;(2S)-bicyclo[2.2.2]octan-2-ol;(2R)-bicyclo[2.2.2]octan-2-ol;5-ethyl-2-methylpyridine;iodobenzene;bis((3R)-3-[4-(4-methylphenyl)phenoxy]-1-azabicyclo[2.2.2]octane);2-methylpropan-2-olate;phenol;(2S)-2-phenoxybicyclo[2.2.2]octane;propane;sulfane.
What is the SMILES notation for potassium;(3R)-1-azabicyclo[2.2.2]octan-3-ol;(2S)-bicyclo[2.2.2]octan-2-ol;(2R)-bicyclo[2.2.2]octan-2-ol;5-ethyl-2-methylpyridine;iodobenzene;bis((3R)-3-[4-(4-methylphenyl)phenoxy]-1-azabicyclo[2.2.2]octane);2-methylpropan-2-olate;phenol;(2S)-2-phenoxybicyclo[2.2.2]octane;propane;sulfane?
The canonical SMILES for potassium;(3R)-1-azabicyclo[2.2.2]octan-3-ol;(2S)-bicyclo[2.2.2]octan-2-ol;(2R)-bicyclo[2.2.2]octan-2-ol;5-ethyl-2-methylpyridine;iodobenzene;bis((3R)-3-[4-(4-methylphenyl)phenoxy]-1-azabicyclo[2.2.2]octane);2-methylpropan-2-olate;phenol;(2S)-2-phenoxybicyclo[2.2.2]octane;propane;sulfane is CC(C)(C)[O-].CCC.CCC.CCC.CCc1ccc(C)nc1.Cc1ccc(-c2ccc(O[C@H]3CN4CCC3CC4)cc2)cc1.Cc1ccc(-c2ccc(O[C@H]3CN4CCC3CC4)cc2)cc1.Ic1ccccc1.O[C@@H]1CC2CCC1CC2.O[C@H]1CC2CCC1CC2.O[C@H]1CN2CCC1CC2.Oc1ccccc1.S.[K+].c1ccc(O[C@H]2CC3CCC2CC3)cc1.
What is the InChIKey of potassium;(3R)-1-azabicyclo[2.2.2]octan-3-ol;(2S)-bicyclo[2.2.2]octan-2-ol;(2R)-bicyclo[2.2.2]octan-2-ol;5-ethyl-2-methylpyridine;iodobenzene;bis((3R)-3-[4-(4-methylphenyl)phenoxy]-1-azabicyclo[2.2.2]octane);2-methylpropan-2-olate;phenol;(2S)-2-phenoxybicyclo[2.2.2]octane;propane;sulfane?
The InChIKey is SLHIMRXKZDTXTK-FHUVBNGESA-N. The full InChI is InChI=1S/2C20H23NO.C14H18O.C8H11N.2C8H14O.C7H13NO.C6H5I.C6H6O.C4H9O.3C3H8.K.H2S/c2*1-15-2-4-16(5-3-15)17-6-8-19(9-7-17)22-20-14-21-12-10-18(20)11-13-21;1-2-4-13(5-3-1)15-14-10-11-6-8-12(14)9-7-11;1-3-8-5-4-7(2)9-6-8;2*9-8-5-6-1-3-7(8)4-2-6;9-7-5-8-3-1-6(7)2-4-8;2*7-6-4-2-1-3-5-6;1-4(2,3)5;3*1-3-2;;/h2*2-9,18,20H,10-14H2,1H3;1-5,11-12,14H,6-10H2;4-6H,3H2,1-2H3;2*6-9H,1-5H2;6-7,9H,1-5H2;1-5H;1-5,7H;1-3H3;3*3H2,1-2H3;;1H2/q;;;;;;;;;-1;;;;+1;/t2*20-;11?,12?,14-;;2*6?,7?,8-;7-;;;;;;;;/m000.100......../s1.
What are the key properties of potassium;(3R)-1-azabicyclo[2.2.2]octan-3-ol;(2S)-bicyclo[2.2.2]octan-2-ol;(2R)-bicyclo[2.2.2]octan-2-ol;5-ethyl-2-methylpyridine;iodobenzene;bis((3R)-3-[4-(4-methylphenyl)phenoxy]-1-azabicyclo[2.2.2]octane);2-methylpropan-2-olate;phenol;(2S)-2-phenoxybicyclo[2.2.2]octane;propane;sulfane?
potassium;(3R)-1-azabicyclo[2.2.2]octan-3-ol;(2S)-bicyclo[2.2.2]octan-2-ol;(2R)-bicyclo[2.2.2]octan-2-ol;5-ethyl-2-methylpyridine;iodobenzene;bis((3R)-3-[4-(4-methylphenyl)phenoxy]-1-azabicyclo[2.2.2]octane);2-methylpropan-2-olate;phenol;(2S)-2-phenoxybicyclo[2.2.2]octane;propane;sulfane has a molecular weight of 1866.59 g/mol, XLogP of 22.25, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;(3R)-1-azabicyclo[2.2.2]octan-3-ol;(2S)-bicyclo[2.2.2]octan-2-ol;(2R)-bicyclo[2.2.2]octan-2-ol;5-ethyl-2-methylpyridine;iodobenzene;bis((3R)-3-[4-(4-methylphenyl)phenoxy]-1-azabicyclo[2.2.2]octane);2-methylpropan-2-olate;phenol;(2S)-2-phenoxybicyclo[2.2.2]octane;propane;sulfane is sourced from PubChem (CID 160867368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).