N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-fluorophenyl)-diphenylsulfanium;iodomethane;2-(2,4,6-triiodophenoxy)ethanol;dichloride

C134H134Cl2F5I10N2O18S3+ — CID 167673206

IUPACN,N-dimethylpyridin-4-amine;bis(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-fluorophenyl)-diphenylsulfanium;iodomethane;2-(2,4,6-triiodophenoxy)ethanol;dichloride
SMILESCCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CI.CN(C)c1ccncc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Ic1cc(I)c(OCCOc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c(I)c1.Ic1cc(I)c(OCCOc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c(I)c1.OCCOc1c(I)cc(I)cc1I.[Cl-].[Cl-]
InChIInChI=1S/2C26H20I3O2S.2C24H30F2O6.C18H14FS.C8H7I3O2.C7H10N2.CH3I.2ClH/c2*27-19-17-24(28)26(25(29)18-19)31-16-15-30-20-11-13-23(14-12-20)32(21-7-3-1-4-8-21)22-9-5-2-6-10-22;2*1-3-24(12-5-10-4-11(7-12)8-13(24)6-10)32-21(28)17-15-9-14-16(17)20(27)30-18(14)19(15)31-22(29)23(2,25)26;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;9-5-3-6(10)8(7(11)4-5)13-2-1-12;1-9(2)7-3-5-8-6-4-7;1-2;;/h2*1-14,17-18H,15-16H2;2*10-19H,3-9H2,1-2H3;1-14H;3-4,12H,1-2H2;3-6H,1-2H3;1H3;2*1H/q2*+1;;;+1;;;;;/p-2
InChIKeyHMMNRDJSEWZTBU-UHFFFAOYSA-L
MW3591.68 g/mol
LogP27.12
Rot. Bonds33

About N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-fluorophenyl)-diphenylsulfanium;iodomethane;2-(2,4,6-triiodophenoxy)ethanol;dichloride

N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-fluorophenyl)-diphenylsulfanium;iodomethane;2-(2,4,6-triiodophenoxy)ethanol;dichloride (PubChem CID 167673206) has the molecular formula C134H134Cl2F5I10N2O18S3+ and a molecular weight of 3591.68 g/mol. Its IUPAC name is N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-fluorophenyl)-diphenylsulfanium;iodomethane;2-(2,4,6-triiodophenoxy)ethanol;dichloride.

Molecular Properties

Compound NameN,N-dimethylpyridin-4-amine;bis(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-fluorophenyl)-diphenylsulfanium;iodomethane;2-(2,4,6-triiodophenoxy)ethanol;dichloride
PubChem CID167673206
Molecular FormulaC134H134Cl2F5I10N2O18S3+
Molecular Weight3591.68 g/mol
Exact Mass3588.85
IUPAC NameN,N-dimethylpyridin-4-amine;bis(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-fluorophenyl)-diphenylsulfanium;iodomethane;2-(2,4,6-triiodophenoxy)ethanol;dichloride
SMILESCCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CI.CN(C)c1ccncc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Ic1cc(I)c(OCCOc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c(I)c1.Ic1cc(I)c(OCCOc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c(I)c1.OCCOc1c(I)cc(I)cc1I.[Cl-].[Cl-]
InChIInChI=1S/2C26H20I3O2S.2C24H30F2O6.C18H14FS.C8H7I3O2.C7H10N2.CH3I.2ClH/c2*27-19-17-24(28)26(25(29)18-19)31-16-15-30-20-11-13-23(14-12-20)32(21-7-3-1-4-8-21)22-9-5-2-6-10-22;2*1-3-24(12-5-10-4-11(7-12)8-13(24)6-10)32-21(28)17-15-9-14-16(17)20(27)30-18(14)19(15)31-22(29)23(2,25)26;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;9-5-3-6(10)8(7(11)4-5)13-2-1-12;1-9(2)7-3-5-8-6-4-7;1-2;;/h2*1-14,17-18H,15-16H2;2*10-19H,3-9H2,1-2H3;1-14H;3-4,12H,1-2H2;3-6H,1-2H3;1H3;2*1H/q2*+1;;;+1;;;;;/p-2
InChIKeyHMMNRDJSEWZTBU-UHFFFAOYSA-L
XLogP27.12
TPSA240.31 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds33
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003591.68
LogP ≤ 527.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-fluorophenyl)-diphenylsulfanium;iodomethane;2-(2,4,6-triiodophenoxy)ethanol;dichloride with MolForge

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Related Compounds

bis((4-tert-butylphenyl)-[4-(4-hydroxyphenoxy)-2-methylphenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride
CID 163776152
bis(4-fluorophenyl)iodanium;bis(bis[4-(4-iodophenoxy)phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);4-iodophenol;dichloride
CID 163835005
bis((4-tert-butylphenyl)-[2-methyl-4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride
CID 163995231
bis(bis[4-(4-hydroxyphenoxy)phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride
CID 164055415
bis(bis[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenoxy]phenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride
CID 164150811
N,N-dimethylpyridin-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-fluorophenyl)-diphenylsulfanium;bis([4-[1-(4-hydroxy-3,5-diiodophenyl)ethoxy]phenyl]-diphenylsulfanium);4-(1-hydroxyethyl)-2,6-diiodophenol;dichloride
CID 167562081
N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-[(2,4,6-triiodophenyl)methoxy]phenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-fluorophenyl)-diphenylsulfanium;(2,4,6-triiodophenyl)methanol;dichloride
CID 167623778
N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-[(2,3,6-triiodophenyl)methoxy]phenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-fluorophenyl)-diphenylsulfanium;(2,3,6-triiodophenyl)methanol;dichloride
CID 167650071
N,N-dimethylpyridin-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-fluorophenyl)-diphenylsulfanium;bis([4-[(2-hydroxy-3,5-diiodophenyl)methoxy]phenyl]-diphenylsulfanium);2-(hydroxymethyl)-4,6-diiodophenol;dichloride
CID 167672180

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-fluorophenyl)-diphenylsulfanium;iodomethane;2-(2,4,6-triiodophenoxy)ethanol;dichloride?
The IUPAC name of N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-fluorophenyl)-diphenylsulfanium;iodomethane;2-(2,4,6-triiodophenoxy)ethanol;dichloride (CID 167673206) is N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-fluorophenyl)-diphenylsulfanium;iodomethane;2-(2,4,6-triiodophenoxy)ethanol;dichloride.
What is the SMILES notation for N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-fluorophenyl)-diphenylsulfanium;iodomethane;2-(2,4,6-triiodophenoxy)ethanol;dichloride?
The canonical SMILES for N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-fluorophenyl)-diphenylsulfanium;iodomethane;2-(2,4,6-triiodophenoxy)ethanol;dichloride is CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CI.CN(C)c1ccncc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Ic1cc(I)c(OCCOc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c(I)c1.Ic1cc(I)c(OCCOc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c(I)c1.OCCOc1c(I)cc(I)cc1I.[Cl-].[Cl-].
What is the InChIKey of N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-fluorophenyl)-diphenylsulfanium;iodomethane;2-(2,4,6-triiodophenoxy)ethanol;dichloride?
The InChIKey is HMMNRDJSEWZTBU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H20I3O2S.2C24H30F2O6.C18H14FS.C8H7I3O2.C7H10N2.CH3I.2ClH/c2*27-19-17-24(28)26(25(29)18-19)31-16-15-30-20-11-13-23(14-12-20)32(21-7-3-1-4-8-21)22-9-5-2-6-10-22;2*1-3-24(12-5-10-4-11(7-12)8-13(24)6-10)32-21(28)17-15-9-14-16(17)20(27)30-18(14)19(15)31-22(29)23(2,25)26;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;9-5-3-6(10)8(7(11)4-5)13-2-1-12;1-9(2)7-3-5-8-6-4-7;1-2;;/h2*1-14,17-18H,15-16H2;2*10-19H,3-9H2,1-2H3;1-14H;3-4,12H,1-2H2;3-6H,1-2H3;1H3;2*1H/q2*+1;;;+1;;;;;/p-2.
What are the key properties of N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-fluorophenyl)-diphenylsulfanium;iodomethane;2-(2,4,6-triiodophenoxy)ethanol;dichloride?
N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-fluorophenyl)-diphenylsulfanium;iodomethane;2-(2,4,6-triiodophenoxy)ethanol;dichloride has a molecular weight of 3591.68 g/mol, XLogP of 27.12, 33 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-fluorophenyl)-diphenylsulfanium;iodomethane;2-(2,4,6-triiodophenoxy)ethanol;dichloride is sourced from PubChem (CID 167673206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).