magnesium;carbanide;6-chloropyridine-3-carbonitrile;N-[2-(5-cyano-2-pyridinyl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;ethanamine;6-ethenylpyridine-3-carbonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-[2-(ethylamino)ethyl]pyridine-3-carbonitrile;N-ethyl-N-[2-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide;methyl 6-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyridine-3-carboxylate;bromide;dihydrochloride

C95H113BBrCl3MgN24O8 — CID 158079287

About magnesium;carbanide;6-chloropyridine-3-carbonitrile;N-[2-(5-cyano-2-pyridinyl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;ethanamine;6-ethenylpyridine-3-carbonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-[2-(ethylamino)ethyl]pyridine-3-carbonitrile;N-ethyl-N-[2-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide;methyl 6-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyridine-3-carboxylate;bromide;dihydrochloride

magnesium;carbanide;6-chloropyridine-3-carbonitrile;N-[2-(5-cyano-2-pyridinyl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;ethanamine;6-ethenylpyridine-3-carbonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-[2-(ethylamino)ethyl]pyridine-3-carbonitrile;N-ethyl-N-[2-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide;methyl 6-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyridine-3-carboxylate;bromide;dihydrochloride (PubChem CID 158079287) has the molecular formula C95H113BBrCl3MgN24O8 and a molecular weight of 1940.49 g/mol. Its IUPAC name is magnesium;carbanide;6-chloropyridine-3-carbonitrile;N-[2-(5-cyano-2-pyridinyl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;ethanamine;6-ethenylpyridine-3-carbonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-[2-(ethylamino)ethyl]pyridine-3-carbonitrile;N-ethyl-N-[2-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide;methyl 6-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyridine-3-carboxylate;bromide;dihydrochloride.

Molecular Properties

• Compound Name: magnesium;carbanide;6-chloropyridine-3-carbonitrile;N-[2-(5-cyano-2-pyridinyl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;ethanamine;6-ethenylpyridine-3-carbonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-[2-(ethylamino)ethyl]pyridine-3-carbonitrile;N-ethyl-N-[2-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide;methyl 6-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyridine-3-carboxylate;bromide;dihydrochloride
• PubChem CID: 158079287
• Molecular Formula: C95H113BBrCl3MgN24O8
• Molecular Weight: 1940.49 g/mol
• Exact Mass: 1936.74
• IUPAC Name: magnesium;carbanide;6-chloropyridine-3-carbonitrile;N-[2-(5-cyano-2-pyridinyl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;ethanamine;6-ethenylpyridine-3-carbonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-[2-(ethylamino)ethyl]pyridine-3-carbonitrile;N-ethyl-N-[2-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide;methyl 6-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyridine-3-carboxylate;bromide;dihydrochloride
• SMILES: C=CB1OC(C)(C)C(C)(C)O1.C=Cc1ccc(C#N)cn1.CCN.CCN(CCc1ccc(C#N)cn1)C(=O)c1ccccc1-n1nccn1.CCN(CCc1ccc(C(=O)OC)cn1)C(=O)c1ccccc1-n1nccn1.CCN(CCc1ccc(C(C)(C)O)cn1)C(=O)c1ccccc1-n1nccn1.CCNCCc1ccc(C#N)cn1.Cl.Cl.N#Cc1ccc(Cl)nc1.[Br-].[CH3-].[Mg+2]
• InChI: InChI=1S/C21H25N5O2.C20H21N5O3.C19H18N6O.C10H13N3.C8H15BO2.C8H6N2.C6H3ClN2.C2H7N.CH3.BrH.2ClH.Mg/c1-4-25(14-11-17-10-9-16(15-22-17)21(2,3)28)20(27)18-7-5-6-8-19(18)26-23-12-13-24-26;1-3-24(13-10-16-9-8-15(14-21-16)20(27)28-2)19(26)17-6-4-5-7-18(17)25-22-11-12-23-25;1-2-24(12-9-16-8-7-15(13-20)14-21-16)19(26)17-5-3-4-6-18(17)25-22-10-11-23-25;1-2-12-6-5-10-4-3-9(7-11)8-13-10;1-6-9-10-7(2,3)8(4,5)11-9;1-2-8-4-3-7(5-9)6-10-8;7-6-2-1-5(3-8)4-9-6;1-2-3;;;;;/h5-10,12-13,15,28H,4,11,14H2,1-3H3;4-9,11-12,14H,3,10,13H2,1-2H3;3-8,10-11,14H,2,9,12H2,1H3;3-4,8,12H,2,5-6H2,1H3;6H,1H2,2-5H3;2-4,6H,1H2;1-2,4H;2-3H2,1H3;1H3;3*1H;/q;;;;;;;;-1;;;;+2/p-1
• InChIKey: WSRFRVHJJJGDED-UHFFFAOYSA-M
• XLogP: 10.98
• TPSA: 428.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 26
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1940.49
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;carbanide;6-chloropyridine-3-carbonitrile;N-[2-(5-cyano-2-pyridinyl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;ethanamine;6-ethenylpyridine-3-carbonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-[2-(ethylamino)ethyl]pyridine-3-carbonitrile;N-ethyl-N-[2-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide;methyl 6-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyridine-3-carboxylate;bromide;dihydrochloride?

The IUPAC name of magnesium;carbanide;6-chloropyridine-3-carbonitrile;N-[2-(5-cyano-2-pyridinyl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;ethanamine;6-ethenylpyridine-3-carbonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-[2-(ethylamino)ethyl]pyridine-3-carbonitrile;N-ethyl-N-[2-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide;methyl 6-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyridine-3-carboxylate;bromide;dihydrochloride (CID 158079287) is magnesium;carbanide;6-chloropyridine-3-carbonitrile;N-[2-(5-cyano-2-pyridinyl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;ethanamine;6-ethenylpyridine-3-carbonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-[2-(ethylamino)ethyl]pyridine-3-carbonitrile;N-ethyl-N-[2-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide;methyl 6-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyridine-3-carboxylate;bromide;dihydrochloride.

What is the SMILES notation for magnesium;carbanide;6-chloropyridine-3-carbonitrile;N-[2-(5-cyano-2-pyridinyl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;ethanamine;6-ethenylpyridine-3-carbonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-[2-(ethylamino)ethyl]pyridine-3-carbonitrile;N-ethyl-N-[2-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide;methyl 6-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyridine-3-carboxylate;bromide;dihydrochloride?

The canonical SMILES for magnesium;carbanide;6-chloropyridine-3-carbonitrile;N-[2-(5-cyano-2-pyridinyl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;ethanamine;6-ethenylpyridine-3-carbonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-[2-(ethylamino)ethyl]pyridine-3-carbonitrile;N-ethyl-N-[2-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide;methyl 6-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyridine-3-carboxylate;bromide;dihydrochloride is C=CB1OC(C)(C)C(C)(C)O1.C=Cc1ccc(C#N)cn1.CCN.CCN(CCc1ccc(C#N)cn1)C(=O)c1ccccc1-n1nccn1.CCN(CCc1ccc(C(=O)OC)cn1)C(=O)c1ccccc1-n1nccn1.CCN(CCc1ccc(C(C)(C)O)cn1)C(=O)c1ccccc1-n1nccn1.CCNCCc1ccc(C#N)cn1.Cl.Cl.N#Cc1ccc(Cl)nc1.[Br-].[CH3-].[Mg+2].

What is the InChIKey of magnesium;carbanide;6-chloropyridine-3-carbonitrile;N-[2-(5-cyano-2-pyridinyl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;ethanamine;6-ethenylpyridine-3-carbonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-[2-(ethylamino)ethyl]pyridine-3-carbonitrile;N-ethyl-N-[2-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide;methyl 6-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyridine-3-carboxylate;bromide;dihydrochloride?

The InChIKey is WSRFRVHJJJGDED-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25N5O2.C20H21N5O3.C19H18N6O.C10H13N3.C8H15BO2.C8H6N2.C6H3ClN2.C2H7N.CH3.BrH.2ClH.Mg/c1-4-25(14-11-17-10-9-16(15-22-17)21(2,3)28)20(27)18-7-5-6-8-19(18)26-23-12-13-24-26;1-3-24(13-10-16-9-8-15(14-21-16)20(27)28-2)19(26)17-6-4-5-7-18(17)25-22-11-12-23-25;1-2-24(12-9-16-8-7-15(13-20)14-21-16)19(26)17-5-3-4-6-18(17)25-22-10-11-23-25;1-2-12-6-5-10-4-3-9(7-11)8-13-10;1-6-9-10-7(2,3)8(4,5)11-9;1-2-8-4-3-7(5-9)6-10-8;7-6-2-1-5(3-8)4-9-6;1-2-3;;;;;/h5-10,12-13,15,28H,4,11,14H2,1-3H3;4-9,11-12,14H,3,10,13H2,1-2H3;3-8,10-11,14H,2,9,12H2,1H3;3-4,8,12H,2,5-6H2,1H3;6H,1H2,2-5H3;2-4,6H,1H2;1-2,4H;2-3H2,1H3;1H3;3*1H;/q;;;;;;;;-1;;;;+2/p-1.

What are the key properties of magnesium;carbanide;6-chloropyridine-3-carbonitrile;N-[2-(5-cyano-2-pyridinyl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;ethanamine;6-ethenylpyridine-3-carbonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-[2-(ethylamino)ethyl]pyridine-3-carbonitrile;N-ethyl-N-[2-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide;methyl 6-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyridine-3-carboxylate;bromide;dihydrochloride?

magnesium;carbanide;6-chloropyridine-3-carbonitrile;N-[2-(5-cyano-2-pyridinyl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;ethanamine;6-ethenylpyridine-3-carbonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-[2-(ethylamino)ethyl]pyridine-3-carbonitrile;N-ethyl-N-[2-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide;methyl 6-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyridine-3-carboxylate;bromide;dihydrochloride has a molecular weight of 1940.49 g/mol, XLogP of 10.98, 26 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;carbanide;6-chloropyridine-3-carbonitrile;N-[2-(5-cyano-2-pyridinyl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;ethanamine;6-ethenylpyridine-3-carbonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-[2-(ethylamino)ethyl]pyridine-3-carbonitrile;N-ethyl-N-[2-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide;methyl 6-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyridine-3-carboxylate;bromide;dihydrochloride is sourced from PubChem (CID 158079287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).