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

C130H128Cl2F5I6N2O18S3+ — CID 167672180

IUPACN,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
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.CN(C)c1ccncc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.OCc1cc(I)cc(I)c1O.Oc1c(I)cc(I)cc1COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Oc1c(I)cc(I)cc1COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/2C25H18I2O2S.2C24H30F2O6.C18H14FS.C7H6I2O2.C7H10N2.2ClH/c2*26-19-15-18(25(28)24(27)16-19)17-29-20-11-13-23(14-12-20)30(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;8-5-1-4(3-10)7(11)6(9)2-5;1-9(2)7-3-5-8-6-4-7;;/h2*1-16H,17H2;2*10-19H,3-9H2,1-2H3;1-14H;1-2,10-11H,3H2;3-6H,1-2H3;2*1H/q;;;;+1;;;;
InChIKeyOXOZRYKYJUWXAI-UHFFFAOYSA-N
MW3029.97 g/mol
LogP23.74
Rot. Bonds27

About 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

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 (PubChem CID 167672180) has the molecular formula C130H128Cl2F5I6N2O18S3+ and a molecular weight of 3029.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID167672180
Molecular FormulaC130H128Cl2F5I6N2O18S3+
Molecular Weight3029.97 g/mol
Exact Mass3027.19
IUPAC NameN,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
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.CN(C)c1ccncc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.OCc1cc(I)cc(I)c1O.Oc1c(I)cc(I)cc1COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Oc1c(I)cc(I)cc1COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/2C25H18I2O2S.2C24H30F2O6.C18H14FS.C7H6I2O2.C7H10N2.2ClH/c2*26-19-15-18(25(28)24(27)16-19)17-29-20-11-13-23(14-12-20)30(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;8-5-1-4(3-10)7(11)6(9)2-5;1-9(2)7-3-5-8-6-4-7;;/h2*1-16H,17H2;2*10-19H,3-9H2,1-2H3;1-14H;1-2,10-11H,3H2;3-6H,1-2H3;2*1H/q;;;;+1;;;;
InChIKeyOXOZRYKYJUWXAI-UHFFFAOYSA-N
XLogP23.74
TPSA273.31 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003029.97
LogP ≤ 523.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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((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 with MolForge

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Related Compounds

1-Butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium
CID 158699252
4-Butan-2-yl-2-fluoro-1-(1-methylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium
CID 159807127
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(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
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(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
di(imidazol-1-yl)methanone;N,N-dimethylpyridin-4-amine;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);(4-hydroxyphenyl)-diphenylsulfanium;iodomethane;2,3,6-triiodobenzoic acid;dichloride
CID 167681935

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.CN(C)c1ccncc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.OCc1cc(I)cc(I)c1O.Oc1c(I)cc(I)cc1COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Oc1c(I)cc(I)cc1COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.[Cl-].[Cl-].
What is the InChIKey of 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?
The InChIKey is OXOZRYKYJUWXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H18I2O2S.2C24H30F2O6.C18H14FS.C7H6I2O2.C7H10N2.2ClH/c2*26-19-15-18(25(28)24(27)16-19)17-29-20-11-13-23(14-12-20)30(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;8-5-1-4(3-10)7(11)6(9)2-5;1-9(2)7-3-5-8-6-4-7;;/h2*1-16H,17H2;2*10-19H,3-9H2,1-2H3;1-14H;1-2,10-11H,3H2;3-6H,1-2H3;2*1H/q;;;;+1;;;;.
What are the key properties of 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?
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 has a molecular weight of 3029.97 g/mol, XLogP of 23.74, 27 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167672180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).