1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium;1-(2,6-dimethylphenyl)-2-propan-2-yl-3-(2-propan-2-ylphenyl)-2H-benzimidazole;1,3-di(propan-2-yl)-2-(2-propan-2-ylphenoxy)imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium);1-phenyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium

C121H159N12O5+5 — CID 159556178

IUPAC1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium;1-(2,6-dimethylphenyl)-2-propan-2-yl-3-(2-propan-2-ylphenyl)-2H-benzimidazole;1,3-di(propan-2-yl)-2-(2-propan-2-ylphenoxy)imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium);1-phenyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium
SMILESCC(C)c1ccccc1Oc1n(-c2ccccc2)cc[n+]1C(C)C.CC(C)c1ccccc1Oc1n(C(C)C)cc[n+]1C.CC(C)c1ccccc1Oc1n(C(C)C)cc[n+]1C.CC(C)c1ccccc1Oc1n(C(C)C)cc[n+]1C(C)C.Cc1cccc(C)c1-n1cc[n+](C(C)C)c1Oc1ccccc1C(C)C.Cc1cccc(C)c1N1c2ccccc2N(c2ccccc2C(C)C)C1C(C)C
InChIInChI=1S/C27H32N2.C23H29N2O.C21H25N2O.C18H27N2O.2C16H23N2O/c1-18(2)22-14-7-8-15-23(22)28-24-16-9-10-17-25(24)29(27(28)19(3)4)26-20(5)12-11-13-21(26)6;1-16(2)20-12-7-8-13-21(20)26-23-24(17(3)4)14-15-25(23)22-18(5)10-9-11-19(22)6;1-16(2)19-12-8-9-13-20(19)24-21-22(17(3)4)14-15-23(21)18-10-6-5-7-11-18;1-13(2)16-9-7-8-10-17(16)21-18-19(14(3)4)11-12-20(18)15(5)6;2*1-12(2)14-8-6-7-9-15(14)19-16-17(5)10-11-18(16)13(3)4/h7-19,27H,1-6H3;7-17H,1-6H3;5-17H,1-4H3;7-15H,1-6H3;2*6-13H,1-5H3/q;5*+1
InChIKeyCLWMQKSXPHNQLV-UHFFFAOYSA-N
MW1861.68 g/mol
LogP31.31
Rot. Bonds27

About 1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium;1-(2,6-dimethylphenyl)-2-propan-2-yl-3-(2-propan-2-ylphenyl)-2H-benzimidazole;1,3-di(propan-2-yl)-2-(2-propan-2-ylphenoxy)imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium);1-phenyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium

1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium;1-(2,6-dimethylphenyl)-2-propan-2-yl-3-(2-propan-2-ylphenyl)-2H-benzimidazole;1,3-di(propan-2-yl)-2-(2-propan-2-ylphenoxy)imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium);1-phenyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium (PubChem CID 159556178) has the molecular formula C121H159N12O5+5 and a molecular weight of 1861.68 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium;1-(2,6-dimethylphenyl)-2-propan-2-yl-3-(2-propan-2-ylphenyl)-2H-benzimidazole;1,3-di(propan-2-yl)-2-(2-propan-2-ylphenoxy)imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium);1-phenyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium;1-(2,6-dimethylphenyl)-2-propan-2-yl-3-(2-propan-2-ylphenyl)-2H-benzimidazole;1,3-di(propan-2-yl)-2-(2-propan-2-ylphenoxy)imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium);1-phenyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium
PubChem CID159556178
Molecular FormulaC121H159N12O5+5
Molecular Weight1861.68 g/mol
Exact Mass1860.25
IUPAC Name1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium;1-(2,6-dimethylphenyl)-2-propan-2-yl-3-(2-propan-2-ylphenyl)-2H-benzimidazole;1,3-di(propan-2-yl)-2-(2-propan-2-ylphenoxy)imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium);1-phenyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium
SMILESCC(C)c1ccccc1Oc1n(-c2ccccc2)cc[n+]1C(C)C.CC(C)c1ccccc1Oc1n(C(C)C)cc[n+]1C.CC(C)c1ccccc1Oc1n(C(C)C)cc[n+]1C.CC(C)c1ccccc1Oc1n(C(C)C)cc[n+]1C(C)C.Cc1cccc(C)c1-n1cc[n+](C(C)C)c1Oc1ccccc1C(C)C.Cc1cccc(C)c1N1c2ccccc2N(c2ccccc2C(C)C)C1C(C)C
InChIInChI=1S/C27H32N2.C23H29N2O.C21H25N2O.C18H27N2O.2C16H23N2O/c1-18(2)22-14-7-8-15-23(22)28-24-16-9-10-17-25(24)29(27(28)19(3)4)26-20(5)12-11-13-21(26)6;1-16(2)20-12-7-8-13-21(20)26-23-24(17(3)4)14-15-25(23)22-18(5)10-9-11-19(22)6;1-16(2)19-12-8-9-13-20(19)24-21-22(17(3)4)14-15-23(21)18-10-6-5-7-11-18;1-13(2)16-9-7-8-10-17(16)21-18-19(14(3)4)11-12-20(18)15(5)6;2*1-12(2)14-8-6-7-9-15(14)19-16-17(5)10-11-18(16)13(3)4/h7-19,27H,1-6H3;7-17H,1-6H3;5-17H,1-4H3;7-15H,1-6H3;2*6-13H,1-5H3/q;5*+1
InChIKeyCLWMQKSXPHNQLV-UHFFFAOYSA-N
XLogP31.31
TPSA96.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001861.68
LogP ≤ 531.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium;1-(2,6-dimethylphenyl)-2-propan-2-yl-3-(2-propan-2-ylphenyl)-2H-benzimidazole;1,3-di(propan-2-yl)-2-(2-propan-2-ylphenoxy)imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium);1-phenyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium;1-(2,6-dimethylphenyl)-2-propan-2-yl-3-(2-propan-2-ylphenyl)-2H-benzimidazole;1,3-di(propan-2-yl)-2-(2-propan-2-ylphenoxy)imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium);1-phenyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium;1-(2,6-dimethylphenyl)-2-propan-2-yl-3-(2-propan-2-ylphenyl)-2H-benzimidazole;1,3-di(propan-2-yl)-2-(2-propan-2-ylphenoxy)imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium);1-phenyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium (CID 159556178) is 1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium;1-(2,6-dimethylphenyl)-2-propan-2-yl-3-(2-propan-2-ylphenyl)-2H-benzimidazole;1,3-di(propan-2-yl)-2-(2-propan-2-ylphenoxy)imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium);1-phenyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium;1-(2,6-dimethylphenyl)-2-propan-2-yl-3-(2-propan-2-ylphenyl)-2H-benzimidazole;1,3-di(propan-2-yl)-2-(2-propan-2-ylphenoxy)imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium);1-phenyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium;1-(2,6-dimethylphenyl)-2-propan-2-yl-3-(2-propan-2-ylphenyl)-2H-benzimidazole;1,3-di(propan-2-yl)-2-(2-propan-2-ylphenoxy)imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium);1-phenyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium is CC(C)c1ccccc1Oc1n(-c2ccccc2)cc[n+]1C(C)C.CC(C)c1ccccc1Oc1n(C(C)C)cc[n+]1C.CC(C)c1ccccc1Oc1n(C(C)C)cc[n+]1C.CC(C)c1ccccc1Oc1n(C(C)C)cc[n+]1C(C)C.Cc1cccc(C)c1-n1cc[n+](C(C)C)c1Oc1ccccc1C(C)C.Cc1cccc(C)c1N1c2ccccc2N(c2ccccc2C(C)C)C1C(C)C.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium;1-(2,6-dimethylphenyl)-2-propan-2-yl-3-(2-propan-2-ylphenyl)-2H-benzimidazole;1,3-di(propan-2-yl)-2-(2-propan-2-ylphenoxy)imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium);1-phenyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium?
The InChIKey is CLWMQKSXPHNQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2.C23H29N2O.C21H25N2O.C18H27N2O.2C16H23N2O/c1-18(2)22-14-7-8-15-23(22)28-24-16-9-10-17-25(24)29(27(28)19(3)4)26-20(5)12-11-13-21(26)6;1-16(2)20-12-7-8-13-21(20)26-23-24(17(3)4)14-15-25(23)22-18(5)10-9-11-19(22)6;1-16(2)19-12-8-9-13-20(19)24-21-22(17(3)4)14-15-23(21)18-10-6-5-7-11-18;1-13(2)16-9-7-8-10-17(16)21-18-19(14(3)4)11-12-20(18)15(5)6;2*1-12(2)14-8-6-7-9-15(14)19-16-17(5)10-11-18(16)13(3)4/h7-19,27H,1-6H3;7-17H,1-6H3;5-17H,1-4H3;7-15H,1-6H3;2*6-13H,1-5H3/q;5*+1.
What are the key properties of 1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium;1-(2,6-dimethylphenyl)-2-propan-2-yl-3-(2-propan-2-ylphenyl)-2H-benzimidazole;1,3-di(propan-2-yl)-2-(2-propan-2-ylphenoxy)imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium);1-phenyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium?
1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium;1-(2,6-dimethylphenyl)-2-propan-2-yl-3-(2-propan-2-ylphenyl)-2H-benzimidazole;1,3-di(propan-2-yl)-2-(2-propan-2-ylphenoxy)imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium);1-phenyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium has a molecular weight of 1861.68 g/mol, XLogP of 31.31, 27 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium;1-(2,6-dimethylphenyl)-2-propan-2-yl-3-(2-propan-2-ylphenyl)-2H-benzimidazole;1,3-di(propan-2-yl)-2-(2-propan-2-ylphenoxy)imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium);1-phenyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-3-ium is sourced from PubChem (CID 159556178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).