sodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;bis(3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid);4-[(4-fluorophenyl)methyl]piperidine;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide

C107H120BrCl2FN23NaO31S — CID 157380313

About sodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;bis(3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid);4-[(4-fluorophenyl)methyl]piperidine;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide

sodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;bis(3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid);4-[(4-fluorophenyl)methyl]piperidine;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide (PubChem CID 157380313) has the molecular formula C107H120BrCl2FN23NaO31S and a molecular weight of 2449.13 g/mol. Its IUPAC name is sodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;bis(3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid);4-[(4-fluorophenyl)methyl]piperidine;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide.

Molecular Properties

• Compound Name: sodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;bis(3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid);4-[(4-fluorophenyl)methyl]piperidine;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide
• PubChem CID: 157380313
• Molecular Formula: C107H120BrCl2FN23NaO31S
• Molecular Weight: 2449.13 g/mol
• Exact Mass: 2445.67
• IUPAC Name: sodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;bis(3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid);4-[(4-fluorophenyl)methyl]piperidine;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide
• SMILES: CCOC(CBr)OCC.CN(C)C(=O)C(=O)c1cnc2ccc(C(=O)O)cn12.CN(C)C(=O)C(=O)c1cnc2ccc(C(=O)O)cn12.CO.COC(=O)c1ccc(N)nc1.COC(=O)c1ccc(N)nc1.COC(=O)c1ccc2ncc(C(=O)C(=O)N(C)C)n2c1.COC(=O)c1ccc2ncc(C(=O)C(=O)N(C)C)n2c1.COC(=O)c1ccc2nccn2c1.COC(=O)c1ccc2nccn2c1.Fc1ccc(CC2CCNCC2)cc1.Nc1ccc(C(=O)O)cn1.O=S(Cl)Cl.[Na+].[OH-]
• InChI: InChI=1S/2C13H13N3O4.C12H16FN.2C12H11N3O4.2C9H8N2O2.2C7H8N2O2.C6H13BrO2.C6H6N2O2.CH4O.Cl2OS.Na.H2O/c2*1-15(2)12(18)11(17)9-6-14-10-5-4-8(7-16(9)10)13(19)20-3;13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11;2*1-14(2)11(17)10(16)8-5-13-9-4-3-7(12(18)19)6-15(8)9;2*1-13-9(12)7-2-3-8-10-4-5-11(8)6-7;2*1-11-7(10)5-2-3-6(8)9-4-5;1-3-8-6(5-7)9-4-2;7-5-2-1-4(3-8-5)6(9)10;1-2;1-4(2)3;;/h2*4-7H,1-3H3;1-4,11,14H,5-9H2;2*3-6H,1-2H3,(H,18,19);2*2-6H,1H3;2*2-4H,1H3,(H2,8,9);6H,3-5H2,1-2H3;1-3H,(H2,7,8)(H,9,10);2H,1H3;;;1H2/q;;;;;;;;;;;;;+1;/p-1
• InChIKey: BKUMWVQKONIRFF-UHFFFAOYSA-M
• XLogP: 6.52
• TPSA: 737.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 47
• Rotatable Bonds: 24
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2449.13
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;bis(3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid);4-[(4-fluorophenyl)methyl]piperidine;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide?

The IUPAC name of sodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;bis(3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid);4-[(4-fluorophenyl)methyl]piperidine;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide (CID 157380313) is sodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;bis(3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid);4-[(4-fluorophenyl)methyl]piperidine;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide.

What is the SMILES notation for sodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;bis(3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid);4-[(4-fluorophenyl)methyl]piperidine;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide?

The canonical SMILES for sodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;bis(3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid);4-[(4-fluorophenyl)methyl]piperidine;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide is CCOC(CBr)OCC.CN(C)C(=O)C(=O)c1cnc2ccc(C(=O)O)cn12.CN(C)C(=O)C(=O)c1cnc2ccc(C(=O)O)cn12.CO.COC(=O)c1ccc(N)nc1.COC(=O)c1ccc(N)nc1.COC(=O)c1ccc2ncc(C(=O)C(=O)N(C)C)n2c1.COC(=O)c1ccc2ncc(C(=O)C(=O)N(C)C)n2c1.COC(=O)c1ccc2nccn2c1.COC(=O)c1ccc2nccn2c1.Fc1ccc(CC2CCNCC2)cc1.Nc1ccc(C(=O)O)cn1.O=S(Cl)Cl.[Na+].[OH-].

What is the InChIKey of sodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;bis(3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid);4-[(4-fluorophenyl)methyl]piperidine;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide?

The InChIKey is BKUMWVQKONIRFF-UHFFFAOYSA-M. The full InChI is InChI=1S/2C13H13N3O4.C12H16FN.2C12H11N3O4.2C9H8N2O2.2C7H8N2O2.C6H13BrO2.C6H6N2O2.CH4O.Cl2OS.Na.H2O/c2*1-15(2)12(18)11(17)9-6-14-10-5-4-8(7-16(9)10)13(19)20-3;13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11;2*1-14(2)11(17)10(16)8-5-13-9-4-3-7(12(18)19)6-15(8)9;2*1-13-9(12)7-2-3-8-10-4-5-11(8)6-7;2*1-11-7(10)5-2-3-6(8)9-4-5;1-3-8-6(5-7)9-4-2;7-5-2-1-4(3-8-5)6(9)10;1-2;1-4(2)3;;/h2*4-7H,1-3H3;1-4,11,14H,5-9H2;2*3-6H,1-2H3,(H,18,19);2*2-6H,1H3;2*2-4H,1H3,(H2,8,9);6H,3-5H2,1-2H3;1-3H,(H2,7,8)(H,9,10);2H,1H3;;;1H2/q;;;;;;;;;;;;;+1;/p-1.

What are the key properties of sodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;bis(3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid);4-[(4-fluorophenyl)methyl]piperidine;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide?

sodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;bis(3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid);4-[(4-fluorophenyl)methyl]piperidine;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide has a molecular weight of 2449.13 g/mol, XLogP of 6.52, 24 rotatable bonds, 8 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;6-aminopyridine-3-carboxylic acid;2-bromo-1,1-diethoxyethane;bis(3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylic acid);4-[(4-fluorophenyl)methyl]piperidine;methanol;bis(methyl 6-aminopyridine-3-carboxylate);bis(methyl 3-[2-(dimethylamino)-2-oxoacetyl]imidazo[1,2-a]pyridine-6-carboxylate);bis(methyl imidazo[1,2-a]pyridine-6-carboxylate);thionyl dichloride;hydroxide is sourced from PubChem (CID 157380313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).