4-[(2-methylpropan-2-yl)oxy]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium

C25H33N2O+ — CID 102041303

IUPAC4-[(2-methylpropan-2-yl)oxy]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium
SMILESCc1cc(C)c(-n2c[n+](-c3c(C)cc(C)cc3C)cc2OC(C)(C)C)c(C)c1
InChIInChI=1S/C25H33N2O/c1-16-10-18(3)23(19(4)11-16)26-14-22(28-25(7,8)9)27(15-26)24-20(5)12-17(2)13-21(24)6/h10-15H,1-9H3/q+1
InChIKeyKLAPBCMGOBMBQY-UHFFFAOYSA-N
MW377.55 g/mol
LogP5.78
Rot. Bonds3

About 4-[(2-methylpropan-2-yl)oxy]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium

4-[(2-methylpropan-2-yl)oxy]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium (PubChem CID 102041303) has the molecular formula C25H33N2O+ and a molecular weight of 377.55 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxy]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxy]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium
PubChem CID102041303
Molecular FormulaC25H33N2O+
Molecular Weight377.55 g/mol
Exact Mass377.26
IUPAC Name4-[(2-methylpropan-2-yl)oxy]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium
SMILESCc1cc(C)c(-n2c[n+](-c3c(C)cc(C)cc3C)cc2OC(C)(C)C)c(C)c1
InChIInChI=1S/C25H33N2O/c1-16-10-18(3)23(19(4)11-16)26-14-22(28-25(7,8)9)27(15-26)24-20(5)12-17(2)13-21(24)6/h10-15H,1-9H3/q+1
InChIKeyKLAPBCMGOBMBQY-UHFFFAOYSA-N
XLogP5.78
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.55
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate
CID 132511970
[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-propan-2-ylazanide
CID 134837445
2-methoxyethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate
CID 132511975
4,11-bis(2,4,6-trimethylphenyl)-1,2-diaza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene
CID 137154952
5-methyl-1,3-bis(2,4,6-trimethylphenyl)imidazol-3-ium-4-ol
CID 177430023
1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate
CID 15535038
bis(acetonitrile);bis(1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium);molybdenum;nonadecakis(oxygen(2-))
CID 139157775
2-iodo-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium bromide
CID 156773599
ditert-butyl-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]phosphane
CID 11370929
CID 136705998
CID 136705998
1,3-bis(2,4,6-trimethylphenyl)imidazole-2-selone
CID 122228843
[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]phosphane
CID 102349812

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxy]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxy]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium (CID 102041303) is 4-[(2-methylpropan-2-yl)oxy]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxy]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxy]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium is Cc1cc(C)c(-n2c[n+](-c3c(C)cc(C)cc3C)cc2OC(C)(C)C)c(C)c1.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxy]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium?
The InChIKey is KLAPBCMGOBMBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N2O/c1-16-10-18(3)23(19(4)11-16)26-14-22(28-25(7,8)9)27(15-26)24-20(5)12-17(2)13-21(24)6/h10-15H,1-9H3/q+1.
What are the key properties of 4-[(2-methylpropan-2-yl)oxy]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium?
4-[(2-methylpropan-2-yl)oxy]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium has a molecular weight of 377.55 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxy]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium is sourced from PubChem (CID 102041303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).