ethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate

C24H29N2O2+ — CID 132511970

IUPACethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate
SMILESCCOC(=O)c1c[n+](-c2c(C)cc(C)cc2C)cn1-c1c(C)cc(C)cc1C
InChIInChI=1S/C24H29N2O2/c1-8-28-24(27)21-13-25(22-17(4)9-15(2)10-18(22)5)14-26(21)23-19(6)11-16(3)12-20(23)7/h9-14H,8H2,1-7H3/q+1
InChIKeyOPTLUNIUJKWHQL-UHFFFAOYSA-N
MW377.51 g/mol
LogP4.78
Rot. Bonds4

About ethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate

ethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate (PubChem CID 132511970) has the molecular formula C24H29N2O2+ and a molecular weight of 377.51 g/mol. Its IUPAC name is ethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate
PubChem CID132511970
Molecular FormulaC24H29N2O2+
Molecular Weight377.51 g/mol
Exact Mass377.22
IUPAC Nameethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate
SMILESCCOC(=O)c1c[n+](-c2c(C)cc(C)cc2C)cn1-c1c(C)cc(C)cc1C
InChIInChI=1S/C24H29N2O2/c1-8-28-24(27)21-13-25(22-17(4)9-15(2)10-18(22)5)14-26(21)23-19(6)11-16(3)12-20(23)7/h9-14H,8H2,1-7H3/q+1
InChIKeyOPTLUNIUJKWHQL-UHFFFAOYSA-N
XLogP4.78
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.78
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

2-methoxyethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate
CID 132511975
ethyl 1-amino-4-methylpyrrole-2-carboxylate
CID 90069465
ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate
CID 159167019
ethyl 1-(2,4,6-trimethylphenyl)imidazole-4-carboxylate
CID 114203645
ethyl (2E)-2-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]hydrazinylidene]acetate
CID 177044461
ethyl 1,3,5-trimethyl-4-[(2,4,6-trimethylphenyl)sulfamoyl]pyrrole-2-carboxylate
CID 53059358
ethyl 2-ethyl-3,5-dimethylbenzoate
CID 152572312
diethyl 1-amino-5-methylpyrrole-2,4-dicarboxylate
CID 167528912
5-methyl-1,3-bis(2,4,6-trimethylphenyl)imidazol-3-ium-4-ol
CID 177430023
ethyl 4,5-diethyl-1-methylpyrrole-2-carboxylate
CID 19374234
ethyl 1-(2-bromo-4,6-dimethylphenyl)-2,3-dihydroimidazo[1,2-a]imidazole-5-carboxylate;propane
CID 142157218
[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-diethoxyphosphane
CID 102453560

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate?
The IUPAC name of ethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate (CID 132511970) is ethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate is CCOC(=O)c1c[n+](-c2c(C)cc(C)cc2C)cn1-c1c(C)cc(C)cc1C.
What is the InChIKey of ethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate?
The InChIKey is OPTLUNIUJKWHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N2O2/c1-8-28-24(27)21-13-25(22-17(4)9-15(2)10-18(22)5)14-26(21)23-19(6)11-16(3)12-20(23)7/h9-14H,8H2,1-7H3/q+1.
What are the key properties of ethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate?
ethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate has a molecular weight of 377.51 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate is sourced from PubChem (CID 132511970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).