1,3-bis(2,6-dimethyl-4-propan-2-yloxyphenyl)imidazol-1-ium

C25H33N2O2+ — CID 141382552

IUPAC1,3-bis(2,6-dimethyl-4-propan-2-yloxyphenyl)imidazol-1-ium
SMILESCc1cc(OC(C)C)cc(C)c1-n1cc[n+](-c2c(C)cc(OC(C)C)cc2C)c1
InChIInChI=1S/C25H33N2O2/c1-16(2)28-22-11-18(5)24(19(6)12-22)26-9-10-27(15-26)25-20(7)13-23(14-21(25)8)29-17(3)4/h9-17H,1-8H3/q+1
InChIKeyATJAYBLNGIBUKI-UHFFFAOYSA-N
MW393.55 g/mol
LogP5.56
Rot. Bonds6

About 1,3-bis(2,6-dimethyl-4-propan-2-yloxyphenyl)imidazol-1-ium

1,3-bis(2,6-dimethyl-4-propan-2-yloxyphenyl)imidazol-1-ium (PubChem CID 141382552) has the molecular formula C25H33N2O2+ and a molecular weight of 393.55 g/mol. Its IUPAC name is 1,3-bis(2,6-dimethyl-4-propan-2-yloxyphenyl)imidazol-1-ium.

Molecular Properties

Compound Name1,3-bis(2,6-dimethyl-4-propan-2-yloxyphenyl)imidazol-1-ium
PubChem CID141382552
Molecular FormulaC25H33N2O2+
Molecular Weight393.55 g/mol
Exact Mass393.25
IUPAC Name1,3-bis(2,6-dimethyl-4-propan-2-yloxyphenyl)imidazol-1-ium
SMILESCc1cc(OC(C)C)cc(C)c1-n1cc[n+](-c2c(C)cc(OC(C)C)cc2C)c1
InChIInChI=1S/C25H33N2O2/c1-16(2)28-22-11-18(5)24(19(6)12-22)26-9-10-27(15-26)25-20(7)13-23(14-21(25)8)29-17(3)4/h9-17H,1-8H3/q+1
InChIKeyATJAYBLNGIBUKI-UHFFFAOYSA-N
XLogP5.56
TPSA27.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.55
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dimethyl-4-propan-2-yloxyphenyl)-1H-imidazol-3-ium chloride
CID 175025062
1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139191768
[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-propan-2-ylazanide
CID 134837445
2,4,6-tri(propan-2-yloxy)benzenethiol
CID 159688108
1,3-dibromo-5-propan-2-yloxybenzene
CID 50998234
2-chloro-6-methyl-4-propan-2-yloxybenzoic acid
CID 140590140
2-(2-methyl-4-propan-2-yloxyphenyl)acetic acid
CID 82264574
triethyl-(2-methyl-4-propan-2-yloxyphenyl)silane
CID 171366290
5-propan-2-yloxypyrazolo[1,5-a]pyridine
CID 156655958
1-ethynyl-3-methyl-5-propan-2-yloxybenzene
CID 154827673
(4-propan-2-yloxyphenyl)-(2,4,6-trimethylphenyl)methanone
CID 43161494
1-(ethoxymethyl)-2-methyl-4-propan-2-yloxybenzene
CID 129189938

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,6-dimethyl-4-propan-2-yloxyphenyl)imidazol-1-ium?
The IUPAC name of 1,3-bis(2,6-dimethyl-4-propan-2-yloxyphenyl)imidazol-1-ium (CID 141382552) is 1,3-bis(2,6-dimethyl-4-propan-2-yloxyphenyl)imidazol-1-ium.
What is the SMILES notation for 1,3-bis(2,6-dimethyl-4-propan-2-yloxyphenyl)imidazol-1-ium?
The canonical SMILES for 1,3-bis(2,6-dimethyl-4-propan-2-yloxyphenyl)imidazol-1-ium is Cc1cc(OC(C)C)cc(C)c1-n1cc[n+](-c2c(C)cc(OC(C)C)cc2C)c1.
What is the InChIKey of 1,3-bis(2,6-dimethyl-4-propan-2-yloxyphenyl)imidazol-1-ium?
The InChIKey is ATJAYBLNGIBUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N2O2/c1-16(2)28-22-11-18(5)24(19(6)12-22)26-9-10-27(15-26)25-20(7)13-23(14-21(25)8)29-17(3)4/h9-17H,1-8H3/q+1.
What are the key properties of 1,3-bis(2,6-dimethyl-4-propan-2-yloxyphenyl)imidazol-1-ium?
1,3-bis(2,6-dimethyl-4-propan-2-yloxyphenyl)imidazol-1-ium has a molecular weight of 393.55 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,6-dimethyl-4-propan-2-yloxyphenyl)imidazol-1-ium is sourced from PubChem (CID 141382552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).