1-ethyl-3-methylimidazol-3-ium;hydrogen carbonate

C7H12N2O3 — CID 57356863

IUPAC1-ethyl-3-methylimidazol-3-ium;hydrogen carbonate
SMILESCCn1cc[n+](C)c1.O=C([O-])O
InChIInChI=1S/C6H11N2.CH2O3/c1-3-8-5-4-7(2)6-8;2-1(3)4/h4-6H,3H2,1-2H3;(H2,2,3,4)/q+1;/p-1
InChIKeyULMGNXSIBNEBFL-UHFFFAOYSA-M
MW172.18 g/mol
LogP-0.78
Rot. Bonds1

About 1-ethyl-3-methylimidazol-3-ium;hydrogen carbonate

1-ethyl-3-methylimidazol-3-ium;hydrogen carbonate (PubChem CID 57356863) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is 1-ethyl-3-methylimidazol-3-ium;hydrogen carbonate.

Molecular Properties

Compound Name1-ethyl-3-methylimidazol-3-ium;hydrogen carbonate
PubChem CID57356863
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name1-ethyl-3-methylimidazol-3-ium;hydrogen carbonate
SMILESCCn1cc[n+](C)c1.O=C([O-])O
InChIInChI=1S/C6H11N2.CH2O3/c1-3-8-5-4-7(2)6-8;2-1(3)4/h4-6H,3H2,1-2H3;(H2,2,3,4)/q+1;/p-1
InChIKeyULMGNXSIBNEBFL-UHFFFAOYSA-M
XLogP-0.78
TPSA69.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.78
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-ethyl-3-methylimidazol-3-ium;hydrogen carbonate?
The IUPAC name of 1-ethyl-3-methylimidazol-3-ium;hydrogen carbonate (CID 57356863) is 1-ethyl-3-methylimidazol-3-ium;hydrogen carbonate.
What is the SMILES notation for 1-ethyl-3-methylimidazol-3-ium;hydrogen carbonate?
The canonical SMILES for 1-ethyl-3-methylimidazol-3-ium;hydrogen carbonate is CCn1cc[n+](C)c1.O=C([O-])O.
What is the InChIKey of 1-ethyl-3-methylimidazol-3-ium;hydrogen carbonate?
The InChIKey is ULMGNXSIBNEBFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N2.CH2O3/c1-3-8-5-4-7(2)6-8;2-1(3)4/h4-6H,3H2,1-2H3;(H2,2,3,4)/q+1;/p-1.
What are the key properties of 1-ethyl-3-methylimidazol-3-ium;hydrogen carbonate?
1-ethyl-3-methylimidazol-3-ium;hydrogen carbonate has a molecular weight of 172.18 g/mol, XLogP of -0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylimidazol-3-ium;hydrogen carbonate is sourced from PubChem (CID 57356863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).