sodium;iodocopper;methyl 3-iodo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;(5-methylpyrazin-2-yl)methanamine;N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid;2-propan-2-yl-1H-imidazole;hydroxide

C90H98CuI2N18NaO8 — CID 159961790

IUPACsodium;iodocopper;methyl 3-iodo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;(5-methylpyrazin-2-yl)methanamine;N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid;2-propan-2-yl-1H-imidazole;hydroxide
SMILESCC(C)c1ncc[nH]1.COC(=O)c1cc(-c2ccc(C)cn2)cc(-n2ccnc2C(C)C)c1.COC(=O)c1cc(I)cc(-c2ccc(C)cn2)c1.Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(-n3ccnc3C(C)C)c2)nc1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ccnc3C(C)C)c2)nc1.Cc1cnc(CN)cn1.[Cu]I.[Na+].[OH-]
InChIInChI=1S/C25H26N6O.C20H21N3O2.C19H19N3O2.C14H12INO2.C6H9N3.C6H10N2.Cu.HI.Na.H2O/c1-16(2)24-26-7-8-31(24)22-10-19(23-6-5-17(3)12-29-23)9-20(11-22)25(32)30-15-21-14-27-18(4)13-28-21;1-13(2)19-21-7-8-23(19)17-10-15(9-16(11-17)20(24)25-4)18-6-5-14(3)12-22-18;1-12(2)18-20-6-7-22(18)16-9-14(8-15(10-16)19(23)24)17-5-4-13(3)11-21-17;1-9-3-4-13(16-8-9)10-5-11(14(17)18-2)7-12(15)6-10;1-5-3-9-6(2-7)4-8-5;1-5(2)6-7-3-4-8-6;;;;/h5-14,16H,15H2,1-4H3,(H,30,32);5-13H,1-4H3;4-12H,1-3H3,(H,23,24);3-8H,1-2H3;3-4H,2,7H2,1H3;3-5H,1-2H3,(H,7,8);;1H;;1H2/q;;;;;;+1;;+1;/p-2
InChIKeyODKRSEAFUJQATC-UHFFFAOYSA-L
MW1900.24 g/mol
LogP15.55
Rot. Bonds18

About sodium;iodocopper;methyl 3-iodo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;(5-methylpyrazin-2-yl)methanamine;N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid;2-propan-2-yl-1H-imidazole;hydroxide

sodium;iodocopper;methyl 3-iodo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;(5-methylpyrazin-2-yl)methanamine;N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid;2-propan-2-yl-1H-imidazole;hydroxide (PubChem CID 159961790) has the molecular formula C90H98CuI2N18NaO8 and a molecular weight of 1900.24 g/mol. Its IUPAC name is sodium;iodocopper;methyl 3-iodo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;(5-methylpyrazin-2-yl)methanamine;N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid;2-propan-2-yl-1H-imidazole;hydroxide.

Molecular Properties

Compound Namesodium;iodocopper;methyl 3-iodo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;(5-methylpyrazin-2-yl)methanamine;N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid;2-propan-2-yl-1H-imidazole;hydroxide
PubChem CID159961790
Molecular FormulaC90H98CuI2N18NaO8
Molecular Weight1900.24 g/mol
Exact Mass1898.51
IUPAC Namesodium;iodocopper;methyl 3-iodo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;(5-methylpyrazin-2-yl)methanamine;N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid;2-propan-2-yl-1H-imidazole;hydroxide
SMILESCC(C)c1ncc[nH]1.COC(=O)c1cc(-c2ccc(C)cn2)cc(-n2ccnc2C(C)C)c1.COC(=O)c1cc(I)cc(-c2ccc(C)cn2)c1.Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(-n3ccnc3C(C)C)c2)nc1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ccnc3C(C)C)c2)nc1.Cc1cnc(CN)cn1.[Cu]I.[Na+].[OH-]
InChIInChI=1S/C25H26N6O.C20H21N3O2.C19H19N3O2.C14H12INO2.C6H9N3.C6H10N2.Cu.HI.Na.H2O/c1-16(2)24-26-7-8-31(24)22-10-19(23-6-5-17(3)12-29-23)9-20(11-22)25(32)30-15-21-14-27-18(4)13-28-21;1-13(2)19-21-7-8-23(19)17-10-15(9-16(11-17)20(24)25-4)18-6-5-14(3)12-22-18;1-12(2)18-20-6-7-22(18)16-9-14(8-15(10-16)19(23)24)17-5-4-13(3)11-21-17;1-9-3-4-13(16-8-9)10-5-11(14(17)18-2)7-12(15)6-10;1-5-3-9-6(2-7)4-8-5;1-5(2)6-7-3-4-8-6;;;;/h5-14,16H,15H2,1-4H3,(H,30,32);5-13H,1-4H3;4-12H,1-3H3,(H,23,24);3-8H,1-2H3;3-4H,2,7H2,1H3;3-5H,1-2H3,(H,7,8);;1H;;1H2/q;;;;;;+1;;+1;/p-2
InChIKeyODKRSEAFUJQATC-UHFFFAOYSA-L
XLogP15.55
TPSA360.28 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001900.24
LogP ≤ 515.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze sodium;iodocopper;methyl 3-iodo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;(5-methylpyrazin-2-yl)methanamine;N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid;2-propan-2-yl-1H-imidazole;hydroxide with MolForge

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Related Compounds

sodium;methyl 3-hydrazinyl-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoate;(5-methylpyrazin-2-yl)methanamine;N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;3-(5-methyl-2-pyridinyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid;2,2,2-trifluoroacetamide;hydroxide;hydrochloride
CID 160723268
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-2-(1-methylimidazol-2-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]ethyl]indolizine-7-carboxamide;methane;6-methyl-2-(1-methylimidazol-2-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
CID 162040701
Methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid
CID 68760338
Methyl 11-[[5-[1-[3-[[11-[[5-[1-[3-[(11-benzyl-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl)-methylamino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-5-methoxycarbonyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]amino]propyl]piperidin-3-yl]-2-methylphenyl]methyl]-13-(3-pyrrolidin-1-ylpropylamino)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
CID 123512650
2-(1H-benzimidazol-2-yl)-1H-benzimidazole;[(1Z,3E)-5-(4-carboxy-2-pyridinyl)-3-methoxycarbonylpenta-1,3-dienyl]azanide;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(1+)
CID 143914109
3-[(5-benzoyl-7H-cyclopenta[d]pyrimidin-4-yl)methyl]-N-(3-piperidin-1-ylpropyl)benzamide;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-imidazol-1-ylpropan-2-one;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-4-pyridin-3-ylbutan-2-one;tert-butyl 2-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetate;tert-butyl 3-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]propanoate;[4-[3-(hydroxymethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone
CID 157590823
3-(2,5-dimethyl-1H-imidazol-4-yl)-4-methylbenzoic acid;[3-(2,5-dimethyl-1H-imidazol-4-yl)-4-methylphenyl]-[4-(triazolo[1,5-a]pyridin-5-yl)piperidin-1-yl]methanone;methane;5-piperidin-4-yltriazolo[1,5-a]pyridine
CID 157741068
Sodium;acetamide;methyl 3-hydrazinyl-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(5-methyl-1,2,4-triazol-1-yl)benzoate;(5-methylpyrazin-2-yl)methanamine;3-(5-methylpyrazin-2-yl)-1-[3-(5-methyl-2-pyridinyl)-5-(5-methyl-1,2,4-triazol-1-yl)phenyl]propan-1-one;3-(5-methyl-2-pyridinyl)-5-(5-methyl-1,2,4-triazol-1-yl)benzoic acid;hydroxide;hydrochloride
CID 157773723
methyl 6-aminopyridine-3-carboxylate;3-methylbenzaldehyde;methyl 3,4-diaminobenzoate;methyl 6-[(3-methylphenyl)methylamino]pyridine-3-carboxylate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid
CID 158112594
[2-[2-[(2-tert-butyl-1H-indol-5-yl)amino]pyrimidin-4-yl]-4-pyridinyl]methanol;2-tert-butyl-N-[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]-1H-indol-5-amine;[5-[[4-[4-(methoxymethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-(4-methyl-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone
CID 158135134
sodium;N-[2-(diethylamino)ethyl]-2-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3H-benzimidazole-5-carboxamide;N',N'-diethylethane-1,2-diamine;methanol;methyl 2-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3H-benzimidazole-5-carboxylate;2-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3H-benzimidazole-5-carboxylic acid;hydroxide
CID 158144818
[4-(3H-imidazo[4,5-c]pyridin-2-yl)piperidin-1-yl]-(4-phenylphenyl)methanone;methyl 1-(4-phenylbenzoyl)piperidine-4-carboxylate;methyl piperidine-4-carboxylate;4-phenylbenzoic acid;1-(4-phenylbenzoyl)piperidine-4-carboxylic acid;pyridine-3,4-diamine
CID 158222680

Frequently Asked Questions

What is the IUPAC name of sodium;iodocopper;methyl 3-iodo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;(5-methylpyrazin-2-yl)methanamine;N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid;2-propan-2-yl-1H-imidazole;hydroxide?
The IUPAC name of sodium;iodocopper;methyl 3-iodo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;(5-methylpyrazin-2-yl)methanamine;N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid;2-propan-2-yl-1H-imidazole;hydroxide (CID 159961790) is sodium;iodocopper;methyl 3-iodo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;(5-methylpyrazin-2-yl)methanamine;N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid;2-propan-2-yl-1H-imidazole;hydroxide.
What is the SMILES notation for sodium;iodocopper;methyl 3-iodo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;(5-methylpyrazin-2-yl)methanamine;N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid;2-propan-2-yl-1H-imidazole;hydroxide?
The canonical SMILES for sodium;iodocopper;methyl 3-iodo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;(5-methylpyrazin-2-yl)methanamine;N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid;2-propan-2-yl-1H-imidazole;hydroxide is CC(C)c1ncc[nH]1.COC(=O)c1cc(-c2ccc(C)cn2)cc(-n2ccnc2C(C)C)c1.COC(=O)c1cc(I)cc(-c2ccc(C)cn2)c1.Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(-n3ccnc3C(C)C)c2)nc1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ccnc3C(C)C)c2)nc1.Cc1cnc(CN)cn1.[Cu]I.[Na+].[OH-].
What is the InChIKey of sodium;iodocopper;methyl 3-iodo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;(5-methylpyrazin-2-yl)methanamine;N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid;2-propan-2-yl-1H-imidazole;hydroxide?
The InChIKey is ODKRSEAFUJQATC-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H26N6O.C20H21N3O2.C19H19N3O2.C14H12INO2.C6H9N3.C6H10N2.Cu.HI.Na.H2O/c1-16(2)24-26-7-8-31(24)22-10-19(23-6-5-17(3)12-29-23)9-20(11-22)25(32)30-15-21-14-27-18(4)13-28-21;1-13(2)19-21-7-8-23(19)17-10-15(9-16(11-17)20(24)25-4)18-6-5-14(3)12-22-18;1-12(2)18-20-6-7-22(18)16-9-14(8-15(10-16)19(23)24)17-5-4-13(3)11-21-17;1-9-3-4-13(16-8-9)10-5-11(14(17)18-2)7-12(15)6-10;1-5-3-9-6(2-7)4-8-5;1-5(2)6-7-3-4-8-6;;;;/h5-14,16H,15H2,1-4H3,(H,30,32);5-13H,1-4H3;4-12H,1-3H3,(H,23,24);3-8H,1-2H3;3-4H,2,7H2,1H3;3-5H,1-2H3,(H,7,8);;1H;;1H2/q;;;;;;+1;;+1;/p-2.
What are the key properties of sodium;iodocopper;methyl 3-iodo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;(5-methylpyrazin-2-yl)methanamine;N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid;2-propan-2-yl-1H-imidazole;hydroxide?
sodium;iodocopper;methyl 3-iodo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;(5-methylpyrazin-2-yl)methanamine;N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid;2-propan-2-yl-1H-imidazole;hydroxide has a molecular weight of 1900.24 g/mol, XLogP of 15.55, 18 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;iodocopper;methyl 3-iodo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;(5-methylpyrazin-2-yl)methanamine;N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid;2-propan-2-yl-1H-imidazole;hydroxide is sourced from PubChem (CID 159961790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).