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

C25H31N2O3+ — CID 132511975

IUPAC2-methoxyethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate
SMILESCOCCOC(=O)c1c[n+](-c2c(C)cc(C)cc2C)cn1-c1c(C)cc(C)cc1C
InChIInChI=1S/C25H31N2O3/c1-16-10-18(3)23(19(4)11-16)26-14-22(25(28)30-9-8-29-7)27(15-26)24-20(5)12-17(2)13-21(24)6/h10-15H,8-9H2,1-7H3/q+1
InChIKeyNKMVRZOIUKJZEN-UHFFFAOYSA-N
MW407.53 g/mol
LogP4.41
Rot. Bonds6

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

2-methoxyethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate (PubChem CID 132511975) has the molecular formula C25H31N2O3+ and a molecular weight of 407.53 g/mol. Its IUPAC name is 2-methoxyethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate
PubChem CID132511975
Molecular FormulaC25H31N2O3+
Molecular Weight407.53 g/mol
Exact Mass407.23
IUPAC Name2-methoxyethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate
SMILESCOCCOC(=O)c1c[n+](-c2c(C)cc(C)cc2C)cn1-c1c(C)cc(C)cc1C
InChIInChI=1S/C25H31N2O3/c1-16-10-18(3)23(19(4)11-16)26-14-22(25(28)30-9-8-29-7)27(15-26)24-20(5)12-17(2)13-21(24)6/h10-15H,8-9H2,1-7H3/q+1
InChIKeyNKMVRZOIUKJZEN-UHFFFAOYSA-N
XLogP4.41
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
bis(2-methoxyethyl) 3,6-dihydroxybenzene-1,2-dicarboxylate
CID 15500945
2-methoxyethyl 3-chlorosulfonyl-5-methylbenzoate
CID 65375465
3-(2-methoxyethoxy)propyl 2-amino-3,5-dimethylbenzoate
CID 103403066
2-methoxyethyl 5-amino-2,4-dimethylbenzoate
CID 104538496
5-methyl-1,3-bis(2,4,6-trimethylphenyl)imidazol-3-ium-4-ol
CID 177430023
ethyl (2E)-2-[[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]hydrazinylidene]acetate
CID 177044461
2-methoxyethyl 1-(2-methoxyethyl)-3-[(1R)-1-phenylethyl]imidazol-1-ium-4-carboxylate
CID 175675624
2-(2-methoxyethoxy)ethyl 3-chloro-5-methylbenzoate
CID 176947358
ethyl 1-(2,4,6-trimethylphenyl)imidazole-4-carboxylate
CID 114203645
2-methoxyethyl 2-fluoro-4-methylbenzoate
CID 79872980

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate?
The IUPAC name of 2-methoxyethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate (CID 132511975) is 2-methoxyethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate.
What is the SMILES notation for 2-methoxyethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate?
The canonical SMILES for 2-methoxyethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate is COCCOC(=O)c1c[n+](-c2c(C)cc(C)cc2C)cn1-c1c(C)cc(C)cc1C.
What is the InChIKey of 2-methoxyethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate?
The InChIKey is NKMVRZOIUKJZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N2O3/c1-16-10-18(3)23(19(4)11-16)26-14-22(25(28)30-9-8-29-7)27(15-26)24-20(5)12-17(2)13-21(24)6/h10-15H,8-9H2,1-7H3/q+1.
What are the key properties of 2-methoxyethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate?
2-methoxyethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate has a molecular weight of 407.53 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate is sourced from PubChem (CID 132511975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).