1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione

C34H44N2O6 — CID 159630899

About 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione

1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione (PubChem CID 159630899) has the molecular formula C34H44N2O6 and a molecular weight of 576.73 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione.

Molecular Properties

• Compound Name: 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione
• PubChem CID: 159630899
• Molecular Formula: C34H44N2O6
• Molecular Weight: 576.73 g/mol
• Exact Mass: 576.32
• IUPAC Name: 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione
• SMILES: CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1C(=O)[O-].CC1OC(=O)C(C)OC1=O
• InChI: InChI=1S/C28H36N2O2.C6H8O4/c1-17(2)21-11-9-12-22(18(3)4)25(21)29-15-16-30(27(29)28(31)32)26-23(19(5)6)13-10-14-24(26)20(7)8;1-3-5(7)10-4(2)6(8)9-3/h9-20H,1-8H3;3-4H,1-2H3
• InChIKey: MGQWBPXJXHGTDN-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 101.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.73
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione?

The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione (CID 159630899) is 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione.

What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione?

The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione is CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1C(=O)[O-].CC1OC(=O)C(C)OC1=O.

What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione?

The InChIKey is MGQWBPXJXHGTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O2.C6H8O4/c1-17(2)21-11-9-12-22(18(3)4)25(21)29-15-16-30(27(29)28(31)32)26-23(19(5)6)13-10-14-24(26)20(7)8;1-3-5(7)10-4(2)6(8)9-3/h9-20H,1-8H3;3-4H,1-2H3.

What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione?

1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione has a molecular weight of 576.73 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione is sourced from PubChem (CID 159630899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).