1,3-dimethyl-4,5-dihydroimidazol-1-ium;hydrogen carbonate

C6H12N2O3 — CID 166679901

IUPAC1,3-dimethyl-4,5-dihydroimidazol-1-ium;hydrogen carbonate
SMILESCN1C=[N+](C)CC1.O=C([O-])O
InChIInChI=1S/C5H11N2.CH2O3/c1-6-3-4-7(2)5-6;2-1(3)4/h5H,3-4H2,1-2H3;(H2,2,3,4)/q+1;/p-1
InChIKeyJOODEYVBWWJZBO-UHFFFAOYSA-M
MW160.17 g/mol
LogP-1.51
Rot. Bonds

About 1,3-dimethyl-4,5-dihydroimidazol-1-ium;hydrogen carbonate

1,3-dimethyl-4,5-dihydroimidazol-1-ium;hydrogen carbonate (PubChem CID 166679901) has the molecular formula C6H12N2O3 and a molecular weight of 160.17 g/mol. Its IUPAC name is 1,3-dimethyl-4,5-dihydroimidazol-1-ium;hydrogen carbonate.

Molecular Properties

Compound Name1,3-dimethyl-4,5-dihydroimidazol-1-ium;hydrogen carbonate
PubChem CID166679901
Molecular FormulaC6H12N2O3
Molecular Weight160.17 g/mol
Exact Mass160.08
IUPAC Name1,3-dimethyl-4,5-dihydroimidazol-1-ium;hydrogen carbonate
SMILESCN1C=[N+](C)CC1.O=C([O-])O
InChIInChI=1S/C5H11N2.CH2O3/c1-6-3-4-7(2)5-6;2-1(3)4/h5H,3-4H2,1-2H3;(H2,2,3,4)/q+1;/p-1
InChIKeyJOODEYVBWWJZBO-UHFFFAOYSA-M
XLogP-1.51
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-1.51
H-Bond Donors ≤ 51
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 1,3-dimethyl-4,5-dihydroimidazol-1-ium;hydrogen carbonate?
The IUPAC name of 1,3-dimethyl-4,5-dihydroimidazol-1-ium;hydrogen carbonate (CID 166679901) is 1,3-dimethyl-4,5-dihydroimidazol-1-ium;hydrogen carbonate.
What is the SMILES notation for 1,3-dimethyl-4,5-dihydroimidazol-1-ium;hydrogen carbonate?
The canonical SMILES for 1,3-dimethyl-4,5-dihydroimidazol-1-ium;hydrogen carbonate is CN1C=[N+](C)CC1.O=C([O-])O.
What is the InChIKey of 1,3-dimethyl-4,5-dihydroimidazol-1-ium;hydrogen carbonate?
The InChIKey is JOODEYVBWWJZBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H11N2.CH2O3/c1-6-3-4-7(2)5-6;2-1(3)4/h5H,3-4H2,1-2H3;(H2,2,3,4)/q+1;/p-1.
What are the key properties of 1,3-dimethyl-4,5-dihydroimidazol-1-ium;hydrogen carbonate?
1,3-dimethyl-4,5-dihydroimidazol-1-ium;hydrogen carbonate has a molecular weight of 160.17 g/mol, XLogP of -1.51, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4,5-dihydroimidazol-1-ium;hydrogen carbonate is sourced from PubChem (CID 166679901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).