1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium

C113H153N10O2+5 — CID 159914789

IUPAC1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium
SMILESCC(C)c1ccccc1C(C)(C)c1n(C(C)C)cc[n+]1C.CC(C)c1ccccc1C(C)(C)c1n(C(C)C)cc[n+]1C.CC(C)c1ccccc1C(C)(C)c1n(C(C)C)cc[n+]1C(C)C.Cc1cccc(C)c1-n1c(Oc2ccccc2C(C)C)[n+](C(C)C)c2ccccc21.[2H]C([2H])([2H])c1cccc(C)c1-n1c(Oc2ccccc2C(C)C)[n+](C(C)C)c2ccccc21
InChIInChI=1S/2C27H31N2O.C21H33N2.2C19H29N2/c2*1-18(2)22-14-7-10-17-25(22)30-27-28(19(3)4)23-15-8-9-16-24(23)29(27)26-20(5)12-11-13-21(26)6;1-15(2)18-11-9-10-12-19(18)21(7,8)20-22(16(3)4)13-14-23(20)17(5)6;2*1-14(2)16-10-8-9-11-17(16)19(5,6)18-20(7)12-13-21(18)15(3)4/h2*7-19H,1-6H3;9-17H,1-8H3;2*8-15H,1-7H3/q5*+1/i5D3;;;;
InChIKeySUTKAXNOJFVUEJ-LUNFNVSVSA-N
MW1686.55 g/mol
LogP28.14
Rot. Bonds24

About 1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium

1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium (PubChem CID 159914789) has the molecular formula C113H153N10O2+5 and a molecular weight of 1686.55 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium
PubChem CID159914789
Molecular FormulaC113H153N10O2+5
Molecular Weight1686.55 g/mol
Exact Mass1685.23
IUPAC Name1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium
SMILESCC(C)c1ccccc1C(C)(C)c1n(C(C)C)cc[n+]1C.CC(C)c1ccccc1C(C)(C)c1n(C(C)C)cc[n+]1C.CC(C)c1ccccc1C(C)(C)c1n(C(C)C)cc[n+]1C(C)C.Cc1cccc(C)c1-n1c(Oc2ccccc2C(C)C)[n+](C(C)C)c2ccccc21.[2H]C([2H])([2H])c1cccc(C)c1-n1c(Oc2ccccc2C(C)C)[n+](C(C)C)c2ccccc21
InChIInChI=1S/2C27H31N2O.C21H33N2.2C19H29N2/c2*1-18(2)22-14-7-10-17-25(22)30-27-28(19(3)4)23-15-8-9-16-24(23)29(27)26-20(5)12-11-13-21(26)6;1-15(2)18-11-9-10-12-19(18)21(7,8)20-22(16(3)4)13-14-23(20)17(5)6;2*1-14(2)16-10-8-9-11-17(16)19(5,6)18-20(7)12-13-21(18)15(3)4/h2*7-19H,1-6H3;9-17H,1-8H3;2*8-15H,1-7H3/q5*+1/i5D3;;;;
InChIKeySUTKAXNOJFVUEJ-LUNFNVSVSA-N
XLogP28.14
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001686.55
LogP ≤ 528.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-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)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium (CID 159914789) is 1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium is CC(C)c1ccccc1C(C)(C)c1n(C(C)C)cc[n+]1C.CC(C)c1ccccc1C(C)(C)c1n(C(C)C)cc[n+]1C.CC(C)c1ccccc1C(C)(C)c1n(C(C)C)cc[n+]1C(C)C.Cc1cccc(C)c1-n1c(Oc2ccccc2C(C)C)[n+](C(C)C)c2ccccc21.[2H]C([2H])([2H])c1cccc(C)c1-n1c(Oc2ccccc2C(C)C)[n+](C(C)C)c2ccccc21.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium?
The InChIKey is SUTKAXNOJFVUEJ-LUNFNVSVSA-N. The full InChI is InChI=1S/2C27H31N2O.C21H33N2.2C19H29N2/c2*1-18(2)22-14-7-10-17-25(22)30-27-28(19(3)4)23-15-8-9-16-24(23)29(27)26-20(5)12-11-13-21(26)6;1-15(2)18-11-9-10-12-19(18)21(7,8)20-22(16(3)4)13-14-23(20)17(5)6;2*1-14(2)16-10-8-9-11-17(16)19(5,6)18-20(7)12-13-21(18)15(3)4/h2*7-19H,1-6H3;9-17H,1-8H3;2*8-15H,1-7H3/q5*+1/i5D3;;;;.
What are the key properties of 1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium?
1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium has a molecular weight of 1686.55 g/mol, XLogP of 28.14, 24 rotatable bonds, 0 hydrogen bond donors, and 7 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)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium is sourced from PubChem (CID 159914789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).