acetylene;5-(4-methylimidazol-1-yl)-6-oxo-1H-pyridine-2-carboxylic acid;methyl 6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxylate;phosphanylphosphane;hydrochloride

C24H29ClN6O6P2 — CID 158476369

About acetylene;5-(4-methylimidazol-1-yl)-6-oxo-1H-pyridine-2-carboxylic acid;methyl 6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxylate;phosphanylphosphane;hydrochloride

acetylene;5-(4-methylimidazol-1-yl)-6-oxo-1H-pyridine-2-carboxylic acid;methyl 6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxylate;phosphanylphosphane;hydrochloride (PubChem CID 158476369) has the molecular formula C24H29ClN6O6P2 and a molecular weight of 594.93 g/mol. Its IUPAC name is acetylene;5-(4-methylimidazol-1-yl)-6-oxo-1H-pyridine-2-carboxylic acid;methyl 6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxylate;phosphanylphosphane;hydrochloride.

Molecular Properties

• Compound Name: acetylene;5-(4-methylimidazol-1-yl)-6-oxo-1H-pyridine-2-carboxylic acid;methyl 6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxylate;phosphanylphosphane;hydrochloride
• PubChem CID: 158476369
• Molecular Formula: C24H29ClN6O6P2
• Molecular Weight: 594.93 g/mol
• Exact Mass: 594.13
• IUPAC Name: acetylene;5-(4-methylimidazol-1-yl)-6-oxo-1H-pyridine-2-carboxylic acid;methyl 6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxylate;phosphanylphosphane;hydrochloride
• SMILES: C#C.COC(=O)c1ccc(-n2cnc(C)c2)c(OC)n1.Cc1cn(-c2ccc(C(=O)O)[nH]c2=O)cn1.Cl.PP
• InChI: InChI=1S/C12H13N3O3.C10H9N3O3.C2H2.ClH.H4P2/c1-8-6-15(7-13-8)10-5-4-9(12(16)18-3)14-11(10)17-2;1-6-4-13(5-11-6)8-3-2-7(10(15)16)12-9(8)14;1-2;;1-2/h4-7H,1-3H3;2-5H,1H3,(H,12,14)(H,15,16);1-2H;1H;1-2H2
• InChIKey: IKUCMIFSKMZMNZ-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 154.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.93
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;5-(4-methylimidazol-1-yl)-6-oxo-1H-pyridine-2-carboxylic acid;methyl 6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxylate;phosphanylphosphane;hydrochloride?

The IUPAC name of acetylene;5-(4-methylimidazol-1-yl)-6-oxo-1H-pyridine-2-carboxylic acid;methyl 6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxylate;phosphanylphosphane;hydrochloride (CID 158476369) is acetylene;5-(4-methylimidazol-1-yl)-6-oxo-1H-pyridine-2-carboxylic acid;methyl 6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxylate;phosphanylphosphane;hydrochloride.

What is the SMILES notation for acetylene;5-(4-methylimidazol-1-yl)-6-oxo-1H-pyridine-2-carboxylic acid;methyl 6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxylate;phosphanylphosphane;hydrochloride?

The canonical SMILES for acetylene;5-(4-methylimidazol-1-yl)-6-oxo-1H-pyridine-2-carboxylic acid;methyl 6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxylate;phosphanylphosphane;hydrochloride is C#C.COC(=O)c1ccc(-n2cnc(C)c2)c(OC)n1.Cc1cn(-c2ccc(C(=O)O)[nH]c2=O)cn1.Cl.PP.

What is the InChIKey of acetylene;5-(4-methylimidazol-1-yl)-6-oxo-1H-pyridine-2-carboxylic acid;methyl 6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxylate;phosphanylphosphane;hydrochloride?

The InChIKey is IKUCMIFSKMZMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3.C10H9N3O3.C2H2.ClH.H4P2/c1-8-6-15(7-13-8)10-5-4-9(12(16)18-3)14-11(10)17-2;1-6-4-13(5-11-6)8-3-2-7(10(15)16)12-9(8)14;1-2;;1-2/h4-7H,1-3H3;2-5H,1H3,(H,12,14)(H,15,16);1-2H;1H;1-2H2.

What are the key properties of acetylene;5-(4-methylimidazol-1-yl)-6-oxo-1H-pyridine-2-carboxylic acid;methyl 6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxylate;phosphanylphosphane;hydrochloride?

acetylene;5-(4-methylimidazol-1-yl)-6-oxo-1H-pyridine-2-carboxylic acid;methyl 6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxylate;phosphanylphosphane;hydrochloride has a molecular weight of 594.93 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;5-(4-methylimidazol-1-yl)-6-oxo-1H-pyridine-2-carboxylic acid;methyl 6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxylate;phosphanylphosphane;hydrochloride is sourced from PubChem (CID 158476369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).