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

C96H113BBrCl2MgN23O8 — CID 158836917

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

magnesium;carbanide;2-chloropyridine-4-carbonitrile;N-[2-(4-cyano-2-pyridinyl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;ethanamine;2-ethenylpyridine-4-carbonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide;methyl 2-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyridine-4-carboxylate;2-pentylpyridine-4-carbonitrile;bromide;hydrochloride (PubChem CID 158836917) has the molecular formula C96H113BBrCl2MgN23O8 and a molecular weight of 1903.04 g/mol. Its IUPAC name is magnesium;carbanide;2-chloropyridine-4-carbonitrile;N-[2-(4-cyano-2-pyridinyl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;ethanamine;2-ethenylpyridine-4-carbonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide;methyl 2-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyridine-4-carboxylate;2-pentylpyridine-4-carbonitrile;bromide;hydrochloride.

Molecular Properties

• Compound Name: magnesium;carbanide;2-chloropyridine-4-carbonitrile;N-[2-(4-cyano-2-pyridinyl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;ethanamine;2-ethenylpyridine-4-carbonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide;methyl 2-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyridine-4-carboxylate;2-pentylpyridine-4-carbonitrile;bromide;hydrochloride
• PubChem CID: 158836917
• Molecular Formula: C96H113BBrCl2MgN23O8
• Molecular Weight: 1903.04 g/mol
• Exact Mass: 1899.76
• IUPAC Name: magnesium;carbanide;2-chloropyridine-4-carbonitrile;N-[2-(4-cyano-2-pyridinyl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;ethanamine;2-ethenylpyridine-4-carbonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide;methyl 2-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyridine-4-carboxylate;2-pentylpyridine-4-carbonitrile;bromide;hydrochloride
• SMILES: C=CB1OC(C)(C)C(C)(C)O1.C=Cc1cc(C#N)ccn1.CCCCCc1cc(C#N)ccn1.CCN.CCN(CCc1cc(C#N)ccn1)C(=O)c1ccccc1-n1nccn1.CCN(CCc1cc(C(=O)OC)ccn1)C(=O)c1ccccc1-n1nccn1.CCN(CCc1cc(C(C)(C)O)ccn1)C(=O)c1ccccc1-n1nccn1.Cl.N#Cc1ccnc(Cl)c1.[Br-].[CH3-].[Mg+2]
• InChI: InChI=1S/C21H25N5O2.C20H21N5O3.C19H18N6O.C11H14N2.C8H15BO2.C8H6N2.C6H3ClN2.C2H7N.CH3.BrH.ClH.Mg/c1-4-25(14-10-17-15-16(9-11-22-17)21(2,3)28)20(27)18-7-5-6-8-19(18)26-23-12-13-24-26;1-3-24(13-9-16-14-15(8-10-21-16)20(27)28-2)19(26)17-6-4-5-7-18(17)25-22-11-12-23-25;1-2-24(12-8-16-13-15(14-20)7-9-21-16)19(26)17-5-3-4-6-18(17)25-22-10-11-23-25;1-2-3-4-5-11-8-10(9-12)6-7-13-11;1-6-9-10-7(2,3)8(4,5)11-9;1-2-8-5-7(6-9)3-4-10-8;7-6-3-5(4-8)1-2-9-6;1-2-3;;;;/h5-9,11-13,15,28H,4,10,14H2,1-3H3;4-8,10-12,14H,3,9,13H2,1-2H3;3-7,9-11,13H,2,8,12H2,1H3;6-8H,2-5H2,1H3;6H,1H2,2-5H3;2-5H,1H2;1-3H;2-3H2,1H3;1H3;2*1H;/q;;;;;;;;-1;;;+2/p-1
• InChIKey: PLQOPPDXNGGHSO-UHFFFAOYSA-M
• XLogP: 12.14
• TPSA: 416.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1903.04
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

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

The IUPAC name of magnesium;carbanide;2-chloropyridine-4-carbonitrile;N-[2-(4-cyano-2-pyridinyl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;ethanamine;2-ethenylpyridine-4-carbonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide;methyl 2-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyridine-4-carboxylate;2-pentylpyridine-4-carbonitrile;bromide;hydrochloride (CID 158836917) is magnesium;carbanide;2-chloropyridine-4-carbonitrile;N-[2-(4-cyano-2-pyridinyl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;ethanamine;2-ethenylpyridine-4-carbonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide;methyl 2-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyridine-4-carboxylate;2-pentylpyridine-4-carbonitrile;bromide;hydrochloride.

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

The canonical SMILES for magnesium;carbanide;2-chloropyridine-4-carbonitrile;N-[2-(4-cyano-2-pyridinyl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;ethanamine;2-ethenylpyridine-4-carbonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide;methyl 2-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyridine-4-carboxylate;2-pentylpyridine-4-carbonitrile;bromide;hydrochloride is C=CB1OC(C)(C)C(C)(C)O1.C=Cc1cc(C#N)ccn1.CCCCCc1cc(C#N)ccn1.CCN.CCN(CCc1cc(C#N)ccn1)C(=O)c1ccccc1-n1nccn1.CCN(CCc1cc(C(=O)OC)ccn1)C(=O)c1ccccc1-n1nccn1.CCN(CCc1cc(C(C)(C)O)ccn1)C(=O)c1ccccc1-n1nccn1.Cl.N#Cc1ccnc(Cl)c1.[Br-].[CH3-].[Mg+2].

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

The InChIKey is PLQOPPDXNGGHSO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25N5O2.C20H21N5O3.C19H18N6O.C11H14N2.C8H15BO2.C8H6N2.C6H3ClN2.C2H7N.CH3.BrH.ClH.Mg/c1-4-25(14-10-17-15-16(9-11-22-17)21(2,3)28)20(27)18-7-5-6-8-19(18)26-23-12-13-24-26;1-3-24(13-9-16-14-15(8-10-21-16)20(27)28-2)19(26)17-6-4-5-7-18(17)25-22-11-12-23-25;1-2-24(12-8-16-13-15(14-20)7-9-21-16)19(26)17-5-3-4-6-18(17)25-22-10-11-23-25;1-2-3-4-5-11-8-10(9-12)6-7-13-11;1-6-9-10-7(2,3)8(4,5)11-9;1-2-8-5-7(6-9)3-4-10-8;7-6-3-5(4-8)1-2-9-6;1-2-3;;;;/h5-9,11-13,15,28H,4,10,14H2,1-3H3;4-8,10-12,14H,3,9,13H2,1-2H3;3-7,9-11,13H,2,8,12H2,1H3;6-8H,2-5H2,1H3;6H,1H2,2-5H3;2-5H,1H2;1-3H;2-3H2,1H3;1H3;2*1H;/q;;;;;;;;-1;;;+2/p-1.

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

magnesium;carbanide;2-chloropyridine-4-carbonitrile;N-[2-(4-cyano-2-pyridinyl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;ethanamine;2-ethenylpyridine-4-carbonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide;methyl 2-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyridine-4-carboxylate;2-pentylpyridine-4-carbonitrile;bromide;hydrochloride has a molecular weight of 1903.04 g/mol, XLogP of 12.14, 26 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;carbanide;2-chloropyridine-4-carbonitrile;N-[2-(4-cyano-2-pyridinyl)ethyl]-N-ethyl-2-(triazol-2-yl)benzamide;ethanamine;2-ethenylpyridine-4-carbonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-ethyl-N-[2-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide;methyl 2-[2-[ethyl-[2-(triazol-2-yl)benzoyl]amino]ethyl]pyridine-4-carboxylate;2-pentylpyridine-4-carbonitrile;bromide;hydrochloride is sourced from PubChem (CID 158836917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).