3-bromo-1-hydroxy-5-methylsulfonylpyridin-1-ium;3-bromo-5-methylsulfonylpyridine;methane;N-[4-(5-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide

C39H49BBr2N7O12S3+ — CID 157419019

About 3-bromo-1-hydroxy-5-methylsulfonylpyridin-1-ium;3-bromo-5-methylsulfonylpyridine;methane;N-[4-(5-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide

3-bromo-1-hydroxy-5-methylsulfonylpyridin-1-ium;3-bromo-5-methylsulfonylpyridine;methane;N-[4-(5-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide (PubChem CID 157419019) has the molecular formula C39H49BBr2N7O12S3+ and a molecular weight of 1074.68 g/mol. Its IUPAC name is 3-bromo-1-hydroxy-5-methylsulfonylpyridin-1-ium;3-bromo-5-methylsulfonylpyridine;methane;N-[4-(5-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 3-bromo-1-hydroxy-5-methylsulfonylpyridin-1-ium;3-bromo-5-methylsulfonylpyridine;methane;N-[4-(5-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide
• PubChem CID: 157419019
• Molecular Formula: C39H49BBr2N7O12S3+
• Molecular Weight: 1074.68 g/mol
• Exact Mass: 1072.11
• IUPAC Name: 3-bromo-1-hydroxy-5-methylsulfonylpyridin-1-ium;3-bromo-5-methylsulfonylpyridine;methane;N-[4-(5-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide
• SMILES: C.CC(=O)Nc1cc(-c2cc(S(C)(=O)=O)c[n+]([O-])c2)ccn1.CC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.CS(=O)(=O)c1cc(Br)c[n+](O)c1.CS(=O)(=O)c1cncc(Br)c1
• InChI: InChI=1S/C13H19BN2O3.C13H13N3O4S.C6H7BrNO3S.C6H6BrNO2S.CH4/c1-9(17)16-11-8-10(6-7-15-11)14-18-12(2,3)13(4,5)19-14;1-9(17)15-13-6-10(3-4-14-13)11-5-12(21(2,19)20)8-16(18)7-11;1-12(10,11)6-2-5(7)3-8(9)4-6;1-11(9,10)6-2-5(7)3-8-4-6;/h6-8H,1-5H3,(H,15,16,17);3-8H,1-2H3,(H,14,15,17);2-4,9H,1H3;2-4H,1H3;1H4/q;;+1
• InChIKey: BPENXIGWTJVEGK-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 268.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1074.68
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-hydroxy-5-methylsulfonylpyridin-1-ium;3-bromo-5-methylsulfonylpyridine;methane;N-[4-(5-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide?

The IUPAC name of 3-bromo-1-hydroxy-5-methylsulfonylpyridin-1-ium;3-bromo-5-methylsulfonylpyridine;methane;N-[4-(5-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide (CID 157419019) is 3-bromo-1-hydroxy-5-methylsulfonylpyridin-1-ium;3-bromo-5-methylsulfonylpyridine;methane;N-[4-(5-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide.

What is the SMILES notation for 3-bromo-1-hydroxy-5-methylsulfonylpyridin-1-ium;3-bromo-5-methylsulfonylpyridine;methane;N-[4-(5-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide?

The canonical SMILES for 3-bromo-1-hydroxy-5-methylsulfonylpyridin-1-ium;3-bromo-5-methylsulfonylpyridine;methane;N-[4-(5-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide is C.CC(=O)Nc1cc(-c2cc(S(C)(=O)=O)c[n+]([O-])c2)ccn1.CC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.CS(=O)(=O)c1cc(Br)c[n+](O)c1.CS(=O)(=O)c1cncc(Br)c1.

What is the InChIKey of 3-bromo-1-hydroxy-5-methylsulfonylpyridin-1-ium;3-bromo-5-methylsulfonylpyridine;methane;N-[4-(5-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide?

The InChIKey is BPENXIGWTJVEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BN2O3.C13H13N3O4S.C6H7BrNO3S.C6H6BrNO2S.CH4/c1-9(17)16-11-8-10(6-7-15-11)14-18-12(2,3)13(4,5)19-14;1-9(17)15-13-6-10(3-4-14-13)11-5-12(21(2,19)20)8-16(18)7-11;1-12(10,11)6-2-5(7)3-8(9)4-6;1-11(9,10)6-2-5(7)3-8-4-6;/h6-8H,1-5H3,(H,15,16,17);3-8H,1-2H3,(H,14,15,17);2-4,9H,1H3;2-4H,1H3;1H4/q;;+1;;.

What are the key properties of 3-bromo-1-hydroxy-5-methylsulfonylpyridin-1-ium;3-bromo-5-methylsulfonylpyridine;methane;N-[4-(5-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide?

3-bromo-1-hydroxy-5-methylsulfonylpyridin-1-ium;3-bromo-5-methylsulfonylpyridine;methane;N-[4-(5-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide has a molecular weight of 1074.68 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-hydroxy-5-methylsulfonylpyridin-1-ium;3-bromo-5-methylsulfonylpyridine;methane;N-[4-(5-methylsulfonyl-1-oxidopyridin-1-ium-3-yl)-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide is sourced from PubChem (CID 157419019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).