1,2,3-trimethyl-4,5-dihydroimidazol-1-ium benzoate

C13H18N2O2 — CID 67582702

IUPAC1,2,3-trimethyl-4,5-dihydroimidazol-1-ium benzoate
SMILESCC1=[N+](C)CCN1C.O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.C6H13N2/c8-7(9)6-4-2-1-3-5-6;1-6-7(2)4-5-8(6)3/h1-5H,(H,8,9);4-5H2,1-3H3/q;+1/p-1
InChIKeyBRJSNRLASJLFJA-UHFFFAOYSA-M
MW234.30 g/mol
LogP0.04
Rot. Bonds1

About 1,2,3-trimethyl-4,5-dihydroimidazol-1-ium benzoate

1,2,3-trimethyl-4,5-dihydroimidazol-1-ium benzoate (PubChem CID 67582702) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1,2,3-trimethyl-4,5-dihydroimidazol-1-ium benzoate.

Molecular Properties

Compound Name1,2,3-trimethyl-4,5-dihydroimidazol-1-ium benzoate
PubChem CID67582702
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1,2,3-trimethyl-4,5-dihydroimidazol-1-ium benzoate
SMILESCC1=[N+](C)CCN1C.O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.C6H13N2/c8-7(9)6-4-2-1-3-5-6;1-6-7(2)4-5-8(6)3/h1-5H,(H,8,9);4-5H2,1-3H3/q;+1/p-1
InChIKeyBRJSNRLASJLFJA-UHFFFAOYSA-M
XLogP0.04
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.04
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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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethyl-4,5-dihydroimidazol-1-ium benzoate?
The IUPAC name of 1,2,3-trimethyl-4,5-dihydroimidazol-1-ium benzoate (CID 67582702) is 1,2,3-trimethyl-4,5-dihydroimidazol-1-ium benzoate.
What is the SMILES notation for 1,2,3-trimethyl-4,5-dihydroimidazol-1-ium benzoate?
The canonical SMILES for 1,2,3-trimethyl-4,5-dihydroimidazol-1-ium benzoate is CC1=[N+](C)CCN1C.O=C([O-])c1ccccc1.
What is the InChIKey of 1,2,3-trimethyl-4,5-dihydroimidazol-1-ium benzoate?
The InChIKey is BRJSNRLASJLFJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O2.C6H13N2/c8-7(9)6-4-2-1-3-5-6;1-6-7(2)4-5-8(6)3/h1-5H,(H,8,9);4-5H2,1-3H3/q;+1/p-1.
What are the key properties of 1,2,3-trimethyl-4,5-dihydroimidazol-1-ium benzoate?
1,2,3-trimethyl-4,5-dihydroimidazol-1-ium benzoate has a molecular weight of 234.30 g/mol, XLogP of 0.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-4,5-dihydroimidazol-1-ium benzoate is sourced from PubChem (CID 67582702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).