4-methyl-2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]pentanoic acid

C18H25N2O2+ — CID 155898593

IUPAC4-methyl-2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]pentanoic acid
SMILESCc1cc(C)c(-n2cc[n+](C(CC(C)C)C(=O)O)c2)c(C)c1
InChIInChI=1S/C18H24N2O2/c1-12(2)8-16(18(21)22)19-6-7-20(11-19)17-14(4)9-13(3)10-15(17)5/h6-7,9-12,16H,8H2,1-5H3/p+1
InChIKeyGIEWEFRUDGZWGL-UHFFFAOYSA-O
MW301.41 g/mol
LogP3.36
Rot. Bonds5

About 4-methyl-2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]pentanoic acid

4-methyl-2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]pentanoic acid (PubChem CID 155898593) has the molecular formula C18H25N2O2+ and a molecular weight of 301.41 g/mol. Its IUPAC name is 4-methyl-2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]pentanoic acid
PubChem CID155898593
Molecular FormulaC18H25N2O2+
Molecular Weight301.41 g/mol
Exact Mass301.19
IUPAC Name4-methyl-2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]pentanoic acid
SMILESCc1cc(C)c(-n2cc[n+](C(CC(C)C)C(=O)O)c2)c(C)c1
InChIInChI=1S/C18H24N2O2/c1-12(2)8-16(18(21)22)19-6-7-20(11-19)17-14(4)9-13(3)10-15(17)5/h6-7,9-12,16H,8H2,1-5H3/p+1
InChIKeyGIEWEFRUDGZWGL-UHFFFAOYSA-O
XLogP3.36
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]pentanoic acid?
The IUPAC name of 4-methyl-2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]pentanoic acid (CID 155898593) is 4-methyl-2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]pentanoic acid is Cc1cc(C)c(-n2cc[n+](C(CC(C)C)C(=O)O)c2)c(C)c1.
What is the InChIKey of 4-methyl-2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]pentanoic acid?
The InChIKey is GIEWEFRUDGZWGL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N2O2/c1-12(2)8-16(18(21)22)19-6-7-20(11-19)17-14(4)9-13(3)10-15(17)5/h6-7,9-12,16H,8H2,1-5H3/p+1.
What are the key properties of 4-methyl-2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]pentanoic acid?
4-methyl-2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]pentanoic acid has a molecular weight of 301.41 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]pentanoic acid is sourced from PubChem (CID 155898593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).