4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-carboxylic acid

C12H21N2O2+ — CID 5256691

IUPAC4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-carboxylic acid
SMILESCc1c(C)[n+](C(C)C)c(C(=O)O)n1C(C)C
InChIInChI=1S/C12H20N2O2/c1-7(2)13-9(5)10(6)14(8(3)4)11(13)12(15)16/h7-8H,1-6H3/p+1
InChIKeyDYHRKVBJXKVNJG-UHFFFAOYSA-O
MW225.31 g/mol
LogP2.25
Rot. Bonds3

About 4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-carboxylic acid

4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-carboxylic acid (PubChem CID 5256691) has the molecular formula C12H21N2O2+ and a molecular weight of 225.31 g/mol. Its IUPAC name is 4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-carboxylic acid
PubChem CID5256691
Molecular FormulaC12H21N2O2+
Molecular Weight225.31 g/mol
Exact Mass225.16
IUPAC Name4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-carboxylic acid
SMILESCc1c(C)[n+](C(C)C)c(C(=O)O)n1C(C)C
InChIInChI=1S/C12H20N2O2/c1-7(2)13-9(5)10(6)14(8(3)4)11(13)12(15)16/h7-8H,1-6H3/p+1
InChIKeyDYHRKVBJXKVNJG-UHFFFAOYSA-O
XLogP2.25
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.25
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 4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-carboxylic acid?
The IUPAC name of 4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-carboxylic acid (CID 5256691) is 4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-carboxylic acid.
What is the SMILES notation for 4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-carboxylic acid?
The canonical SMILES for 4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-carboxylic acid is Cc1c(C)[n+](C(C)C)c(C(=O)O)n1C(C)C.
What is the InChIKey of 4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-carboxylic acid?
The InChIKey is DYHRKVBJXKVNJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H20N2O2/c1-7(2)13-9(5)10(6)14(8(3)4)11(13)12(15)16/h7-8H,1-6H3/p+1.
What are the key properties of 4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-carboxylic acid?
4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-carboxylic acid has a molecular weight of 225.31 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-carboxylic acid is sourced from PubChem (CID 5256691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).