1,3-bis[2,6-bis(2,5-dimethylhexan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium

C47H79N2+ — CID 18354170

IUPAC1,3-bis[2,6-bis(2,5-dimethylhexan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium
SMILESCC(C)CCC(C)(C)c1cccc(C(C)(C)CCC(C)C)c1N1C=[N+](c2c(C(C)(C)CCC(C)C)cccc2C(C)(C)CCC(C)C)CC1
InChIInChI=1S/C47H79N2/c1-34(2)23-27-44(9,10)38-19-17-20-39(45(11,12)28-24-35(3)4)42(38)48-31-32-49(33-48)43-40(46(13,14)29-25-36(5)6)21-18-22-41(43)47(15,16)30-26-37(7)8/h17-22,33-37H,23-32H2,1-16H3/q+1
InChIKeyDESKQWUWLJKVAS-UHFFFAOYSA-N
MW672.16 g/mol
LogP13.73
Rot. Bonds18

About 1,3-bis[2,6-bis(2,5-dimethylhexan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium

1,3-bis[2,6-bis(2,5-dimethylhexan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium (PubChem CID 18354170) has the molecular formula C47H79N2+ and a molecular weight of 672.16 g/mol. Its IUPAC name is 1,3-bis[2,6-bis(2,5-dimethylhexan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name1,3-bis[2,6-bis(2,5-dimethylhexan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium
PubChem CID18354170
Molecular FormulaC47H79N2+
Molecular Weight672.16 g/mol
Exact Mass671.62
IUPAC Name1,3-bis[2,6-bis(2,5-dimethylhexan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium
SMILESCC(C)CCC(C)(C)c1cccc(C(C)(C)CCC(C)C)c1N1C=[N+](c2c(C(C)(C)CCC(C)C)cccc2C(C)(C)CCC(C)C)CC1
InChIInChI=1S/C47H79N2/c1-34(2)23-27-44(9,10)38-19-17-20-39(45(11,12)28-24-35(3)4)42(38)48-31-32-49(33-48)43-40(46(13,14)29-25-36(5)6)21-18-22-41(43)47(15,16)30-26-37(7)8/h17-22,33-37H,23-32H2,1-16H3/q+1
InChIKeyDESKQWUWLJKVAS-UHFFFAOYSA-N
XLogP13.73
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.16
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-ditert-butylphenyl)-3-propan-2-yl-4,5-dihydroimidazol-3-ium
CID 57256137
1-[2,6-di(pentan-3-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium
CID 71469337
1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-4,5-dihydroimidazol-1-ium
CID 122234543
2-(2,5-dimethylhexan-2-yl)benzaldehyde
CID 160505669
2-(3-methylbutyl)-2-(2-methylphenyl)propane-1,3-diol
CID 79449876
1-[2,6-di(propan-2-yl)phenyl]-3-(2,4,6-trimethoxyphenyl)-4,5-dihydroimidazol-1-ium hexafluorophosphate
CID 11504844
1,3-bis(4-bromo-2,6-dimethylphenyl)-4,5-dihydroimidazol-1-ium chloride
CID 11511195
2-(2-fluorophenyl)-2-(3-methylbutyl)propane-1,3-diol
CID 79447347
5-methyl-2-quinolin-8-ylhexan-2-ol
CID 114280033
1-(2,5-dimethylhexan-2-yl)-4-ethynylbenzene
CID 14989668
2-[5-(2-hydroxy-3-propan-2-ylphenyl)-2-methylhexan-2-yl]-6-methylphenol
CID 166753267
2-(2-fluoroanilino)-2,5-dimethylhexan-1-ol
CID 61049721

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-bis(2,5-dimethylhexan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium?
The IUPAC name of 1,3-bis[2,6-bis(2,5-dimethylhexan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium (CID 18354170) is 1,3-bis[2,6-bis(2,5-dimethylhexan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 1,3-bis[2,6-bis(2,5-dimethylhexan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 1,3-bis[2,6-bis(2,5-dimethylhexan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium is CC(C)CCC(C)(C)c1cccc(C(C)(C)CCC(C)C)c1N1C=[N+](c2c(C(C)(C)CCC(C)C)cccc2C(C)(C)CCC(C)C)CC1.
What is the InChIKey of 1,3-bis[2,6-bis(2,5-dimethylhexan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium?
The InChIKey is DESKQWUWLJKVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H79N2/c1-34(2)23-27-44(9,10)38-19-17-20-39(45(11,12)28-24-35(3)4)42(38)48-31-32-49(33-48)43-40(46(13,14)29-25-36(5)6)21-18-22-41(43)47(15,16)30-26-37(7)8/h17-22,33-37H,23-32H2,1-16H3/q+1.
What are the key properties of 1,3-bis[2,6-bis(2,5-dimethylhexan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium?
1,3-bis[2,6-bis(2,5-dimethylhexan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium has a molecular weight of 672.16 g/mol, XLogP of 13.73, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2,6-bis(2,5-dimethylhexan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 18354170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).