cobalt;bis(ethyl (4R)-2-methyl-4-pyridin-1-ium-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate);dichloride

C38H38Cl2CoN8O4 — CID 139172391

About cobalt;bis(ethyl (4R)-2-methyl-4-pyridin-1-ium-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate);dichloride

cobalt;bis(ethyl (4R)-2-methyl-4-pyridin-1-ium-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate);dichloride (PubChem CID 139172391) has the molecular formula C38H38Cl2CoN8O4 and a molecular weight of 800.61 g/mol. Its IUPAC name is cobalt;bis(ethyl (4R)-2-methyl-4-pyridin-1-ium-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate);dichloride.

Molecular Properties

• Compound Name: cobalt;bis(ethyl (4R)-2-methyl-4-pyridin-1-ium-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate);dichloride
• PubChem CID: 139172391
• Molecular Formula: C38H38Cl2CoN8O4
• Molecular Weight: 800.61 g/mol
• Exact Mass: 799.17
• IUPAC Name: cobalt;bis(ethyl (4R)-2-methyl-4-pyridin-1-ium-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate);dichloride
• SMILES: CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cccc[nH+]1.CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cccc[nH+]1.[Cl-].[Cl-].[Co]
• InChI: InChI=1S/2C19H18N4O2.2ClH.Co/c2*1-3-25-18(24)16-12(2)21-19-22-13-8-4-5-10-15(13)23(19)17(16)14-9-6-7-11-20-14;;;/h2*4-11,17H,3H2,1-2H3,(H,21,22);2*1H;/t2*17-;;;/m00.../s1
• InChIKey: BNKKIEUBSOQJHW-KNYHXMEGSA-N
• XLogP: -0.59
• TPSA: 140.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	800.61
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of cobalt;bis(ethyl (4R)-2-methyl-4-pyridin-1-ium-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate);dichloride?

The IUPAC name of cobalt;bis(ethyl (4R)-2-methyl-4-pyridin-1-ium-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate);dichloride (CID 139172391) is cobalt;bis(ethyl (4R)-2-methyl-4-pyridin-1-ium-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate);dichloride.

What is the SMILES notation for cobalt;bis(ethyl (4R)-2-methyl-4-pyridin-1-ium-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate);dichloride?

The canonical SMILES for cobalt;bis(ethyl (4R)-2-methyl-4-pyridin-1-ium-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate);dichloride is CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cccc[nH+]1.CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cccc[nH+]1.[Cl-].[Cl-].[Co].

What is the InChIKey of cobalt;bis(ethyl (4R)-2-methyl-4-pyridin-1-ium-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate);dichloride?

The InChIKey is BNKKIEUBSOQJHW-KNYHXMEGSA-N. The full InChI is InChI=1S/2C19H18N4O2.2ClH.Co/c2*1-3-25-18(24)16-12(2)21-19-22-13-8-4-5-10-15(13)23(19)17(16)14-9-6-7-11-20-14;;;/h2*4-11,17H,3H2,1-2H3,(H,21,22);2*1H;/t2*17-;;;/m00.../s1.

What are the key properties of cobalt;bis(ethyl (4R)-2-methyl-4-pyridin-1-ium-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate);dichloride?

cobalt;bis(ethyl (4R)-2-methyl-4-pyridin-1-ium-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate);dichloride has a molecular weight of 800.61 g/mol, XLogP of -0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cobalt;bis(ethyl (4R)-2-methyl-4-pyridin-1-ium-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate);dichloride is sourced from PubChem (CID 139172391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).