sodium;2-bromo-5-methylpyridine;ethane;(3-methoxycarbonylphenyl)boronic acid;N-methyl-3-(5-methyl-2-pyridinyl)benzamide;methyl 3-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)benzoic acid;hydroxide

C57H60BBrN5NaO10 — CID 164950295

About sodium;2-bromo-5-methylpyridine;ethane;(3-methoxycarbonylphenyl)boronic acid;N-methyl-3-(5-methyl-2-pyridinyl)benzamide;methyl 3-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)benzoic acid;hydroxide

sodium;2-bromo-5-methylpyridine;ethane;(3-methoxycarbonylphenyl)boronic acid;N-methyl-3-(5-methyl-2-pyridinyl)benzamide;methyl 3-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)benzoic acid;hydroxide (PubChem CID 164950295) has the molecular formula C57H60BBrN5NaO10 and a molecular weight of 1088.84 g/mol. Its IUPAC name is sodium;2-bromo-5-methylpyridine;ethane;(3-methoxycarbonylphenyl)boronic acid;N-methyl-3-(5-methyl-2-pyridinyl)benzamide;methyl 3-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)benzoic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;2-bromo-5-methylpyridine;ethane;(3-methoxycarbonylphenyl)boronic acid;N-methyl-3-(5-methyl-2-pyridinyl)benzamide;methyl 3-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)benzoic acid;hydroxide
• PubChem CID: 164950295
• Molecular Formula: C57H60BBrN5NaO10
• Molecular Weight: 1088.84 g/mol
• Exact Mass: 1087.35
• IUPAC Name: sodium;2-bromo-5-methylpyridine;ethane;(3-methoxycarbonylphenyl)boronic acid;N-methyl-3-(5-methyl-2-pyridinyl)benzamide;methyl 3-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)benzoic acid;hydroxide
• SMILES: CC.CNC(=O)c1cccc(-c2ccc(C)cn2)c1.COC(=O)c1cccc(-c2ccc(C)cn2)c1.COC(=O)c1cccc(B(O)O)c1.Cc1ccc(-c2cccc(C(=O)O)c2)nc1.Cc1ccc(Br)nc1.[Na+].[OH-]
• InChI: InChI=1S/C14H14N2O.C14H13NO2.C13H11NO2.C8H9BO4.C6H6BrN.C2H6.Na.H2O/c1-10-6-7-13(16-9-10)11-4-3-5-12(8-11)14(17)15-2;1-10-6-7-13(15-9-10)11-4-3-5-12(8-11)14(16)17-2;1-9-5-6-12(14-8-9)10-3-2-4-11(7-10)13(15)16;1-13-8(10)6-3-2-4-7(5-6)9(11)12;1-5-2-3-6(7)8-4-5;1-2;;/h3-9H,1-2H3,(H,15,17);3-9H,1-2H3;2-8H,1H3,(H,15,16);2-5,11-12H,1H3;2-4H,1H3;1-2H3;;1H2/q;;;;;;+1;/p-1
• InChIKey: AKYGDVLFEJUYQS-UHFFFAOYSA-M
• XLogP: 7.17
• TPSA: 241.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.84
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;2-bromo-5-methylpyridine;ethane;(3-methoxycarbonylphenyl)boronic acid;N-methyl-3-(5-methyl-2-pyridinyl)benzamide;methyl 3-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)benzoic acid;hydroxide?

The IUPAC name of sodium;2-bromo-5-methylpyridine;ethane;(3-methoxycarbonylphenyl)boronic acid;N-methyl-3-(5-methyl-2-pyridinyl)benzamide;methyl 3-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)benzoic acid;hydroxide (CID 164950295) is sodium;2-bromo-5-methylpyridine;ethane;(3-methoxycarbonylphenyl)boronic acid;N-methyl-3-(5-methyl-2-pyridinyl)benzamide;methyl 3-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)benzoic acid;hydroxide.

What is the SMILES notation for sodium;2-bromo-5-methylpyridine;ethane;(3-methoxycarbonylphenyl)boronic acid;N-methyl-3-(5-methyl-2-pyridinyl)benzamide;methyl 3-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)benzoic acid;hydroxide?

The canonical SMILES for sodium;2-bromo-5-methylpyridine;ethane;(3-methoxycarbonylphenyl)boronic acid;N-methyl-3-(5-methyl-2-pyridinyl)benzamide;methyl 3-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)benzoic acid;hydroxide is CC.CNC(=O)c1cccc(-c2ccc(C)cn2)c1.COC(=O)c1cccc(-c2ccc(C)cn2)c1.COC(=O)c1cccc(B(O)O)c1.Cc1ccc(-c2cccc(C(=O)O)c2)nc1.Cc1ccc(Br)nc1.[Na+].[OH-].

What is the InChIKey of sodium;2-bromo-5-methylpyridine;ethane;(3-methoxycarbonylphenyl)boronic acid;N-methyl-3-(5-methyl-2-pyridinyl)benzamide;methyl 3-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)benzoic acid;hydroxide?

The InChIKey is AKYGDVLFEJUYQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14N2O.C14H13NO2.C13H11NO2.C8H9BO4.C6H6BrN.C2H6.Na.H2O/c1-10-6-7-13(16-9-10)11-4-3-5-12(8-11)14(17)15-2;1-10-6-7-13(15-9-10)11-4-3-5-12(8-11)14(16)17-2;1-9-5-6-12(14-8-9)10-3-2-4-11(7-10)13(15)16;1-13-8(10)6-3-2-4-7(5-6)9(11)12;1-5-2-3-6(7)8-4-5;1-2;;/h3-9H,1-2H3,(H,15,17);3-9H,1-2H3;2-8H,1H3,(H,15,16);2-5,11-12H,1H3;2-4H,1H3;1-2H3;;1H2/q;;;;;;+1;/p-1.

What are the key properties of sodium;2-bromo-5-methylpyridine;ethane;(3-methoxycarbonylphenyl)boronic acid;N-methyl-3-(5-methyl-2-pyridinyl)benzamide;methyl 3-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)benzoic acid;hydroxide?

sodium;2-bromo-5-methylpyridine;ethane;(3-methoxycarbonylphenyl)boronic acid;N-methyl-3-(5-methyl-2-pyridinyl)benzamide;methyl 3-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)benzoic acid;hydroxide has a molecular weight of 1088.84 g/mol, XLogP of 7.17, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-bromo-5-methylpyridine;ethane;(3-methoxycarbonylphenyl)boronic acid;N-methyl-3-(5-methyl-2-pyridinyl)benzamide;methyl 3-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)benzoic acid;hydroxide is sourced from PubChem (CID 164950295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).