2,3-dimethyl-4-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylimidazol-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]benzimidazol-3-ium;2-methyl-3-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylpyrazol-1-ium

C95H113N12O3+3 — CID 160562976

About 2,3-dimethyl-4-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylimidazol-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]benzimidazol-3-ium;2-methyl-3-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylpyrazol-1-ium

2,3-dimethyl-4-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylimidazol-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]benzimidazol-3-ium;2-methyl-3-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylpyrazol-1-ium (PubChem CID 160562976) has the molecular formula C95H113N12O3+3 and a molecular weight of 1471.03 g/mol. Its IUPAC name is 2,3-dimethyl-4-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylimidazol-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]benzimidazol-3-ium;2-methyl-3-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylpyrazol-1-ium.

Molecular Properties

• Compound Name: 2,3-dimethyl-4-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylimidazol-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]benzimidazol-3-ium;2-methyl-3-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylpyrazol-1-ium
• PubChem CID: 160562976
• Molecular Formula: C95H113N12O3+3
• Molecular Weight: 1471.03 g/mol
• Exact Mass: 1469.90
• IUPAC Name: 2,3-dimethyl-4-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylimidazol-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]benzimidazol-3-ium;2-methyl-3-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylpyrazol-1-ium
• SMILES: Cc1ccc2oc3ccccc3c2c1C(C)(C)N1C=CN(c2c[n+](C(C)C)c(C)n2C)[C@H]1C.Cc1ccc2oc3ccccc3c2c1C(C)(C)N1C=CN(c2cc[n+](C(C)C)n2C)[C@H]1C.Cc1ccc2oc3ccccc3c2c1C(C)(C)N1C=CN(c2n(-c3c(C(C)C)cccc3C(C)C)c3ccccc3[n+]2C)[C@H]1C
• InChI: InChI=1S/C40H45N4O.C28H35N4O.C27H33N4O/c1-25(2)29-16-14-17-30(26(3)4)38(29)44-33-19-12-11-18-32(33)41(9)39(44)42-23-24-43(28(42)6)40(7,8)37-27(5)21-22-35-36(37)31-15-10-13-20-34(31)45-35;1-18(2)31-17-25(29(8)20(31)4)30-15-16-32(21(30)5)28(6,7)27-19(3)13-14-24-26(27)22-11-9-10-12-23(22)33-24;1-18(2)31-15-14-24(28(31)7)29-16-17-30(20(29)4)27(5,6)26-19(3)12-13-23-25(26)21-10-8-9-11-22(21)32-23/h10-26,28H,1-9H3;9-18,21H,1-8H3;8-18,20H,1-7H3/q3*+1/t28-;21-;20-/m111/s1
• InChIKey: NIZCMJGFBJYXQI-FPAQPUTNSA-N
• XLogP: 22.04
• TPSA: 85.29 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1471.03
LogP ≤ 5	22.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylimidazol-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]benzimidazol-3-ium;2-methyl-3-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylpyrazol-1-ium?

The IUPAC name of 2,3-dimethyl-4-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylimidazol-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]benzimidazol-3-ium;2-methyl-3-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylpyrazol-1-ium (CID 160562976) is 2,3-dimethyl-4-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylimidazol-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]benzimidazol-3-ium;2-methyl-3-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylpyrazol-1-ium.

What is the SMILES notation for 2,3-dimethyl-4-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylimidazol-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]benzimidazol-3-ium;2-methyl-3-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylpyrazol-1-ium?

The canonical SMILES for 2,3-dimethyl-4-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylimidazol-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]benzimidazol-3-ium;2-methyl-3-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylpyrazol-1-ium is Cc1ccc2oc3ccccc3c2c1C(C)(C)N1C=CN(c2c[n+](C(C)C)c(C)n2C)[C@H]1C.Cc1ccc2oc3ccccc3c2c1C(C)(C)N1C=CN(c2cc[n+](C(C)C)n2C)[C@H]1C.Cc1ccc2oc3ccccc3c2c1C(C)(C)N1C=CN(c2n(-c3c(C(C)C)cccc3C(C)C)c3ccccc3[n+]2C)[C@H]1C.

What is the InChIKey of 2,3-dimethyl-4-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylimidazol-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]benzimidazol-3-ium;2-methyl-3-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylpyrazol-1-ium?

The InChIKey is NIZCMJGFBJYXQI-FPAQPUTNSA-N. The full InChI is InChI=1S/C40H45N4O.C28H35N4O.C27H33N4O/c1-25(2)29-16-14-17-30(26(3)4)38(29)44-33-19-12-11-18-32(33)41(9)39(44)42-23-24-43(28(42)6)40(7,8)37-27(5)21-22-35-36(37)31-15-10-13-20-34(31)45-35;1-18(2)31-17-25(29(8)20(31)4)30-15-16-32(21(30)5)28(6,7)27-19(3)13-14-24-26(27)22-11-9-10-12-23(22)33-24;1-18(2)31-15-14-24(28(31)7)29-16-17-30(20(29)4)27(5,6)26-19(3)12-13-23-25(26)21-10-8-9-11-22(21)32-23/h10-26,28H,1-9H3;9-18,21H,1-8H3;8-18,20H,1-7H3/q3*+1/t28-;21-;20-/m111/s1.

What are the key properties of 2,3-dimethyl-4-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylimidazol-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]benzimidazol-3-ium;2-methyl-3-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylpyrazol-1-ium?

2,3-dimethyl-4-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylimidazol-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]benzimidazol-3-ium;2-methyl-3-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylpyrazol-1-ium has a molecular weight of 1471.03 g/mol, XLogP of 22.04, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethyl-4-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylimidazol-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]benzimidazol-3-ium;2-methyl-3-[(2S)-2-methyl-3-[2-(2-methyldibenzofuran-1-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylpyrazol-1-ium is sourced from PubChem (CID 160562976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).