1-(3-methylimidazol-3-ium-1-yl)ethyl hydrogen carbonate

C7H11N2O3+ — CID 139327133

IUPAC1-(3-methylimidazol-3-ium-1-yl)ethyl hydrogen carbonate
SMILESCC(OC(=O)O)n1cc[n+](C)c1
InChIInChI=1S/C7H10N2O3/c1-6(12-7(10)11)9-4-3-8(2)5-9/h3-6H,1-2H3/p+1
InChIKeyAUXNFHWCNDBIFI-UHFFFAOYSA-O
MW171.18 g/mol
LogP0.53
Rot. Bonds2

About 1-(3-methylimidazol-3-ium-1-yl)ethyl hydrogen carbonate

1-(3-methylimidazol-3-ium-1-yl)ethyl hydrogen carbonate (PubChem CID 139327133) has the molecular formula C7H11N2O3+ and a molecular weight of 171.18 g/mol. Its IUPAC name is 1-(3-methylimidazol-3-ium-1-yl)ethyl hydrogen carbonate.

Molecular Properties

Compound Name1-(3-methylimidazol-3-ium-1-yl)ethyl hydrogen carbonate
PubChem CID139327133
Molecular FormulaC7H11N2O3+
Molecular Weight171.18 g/mol
Exact Mass171.08
IUPAC Name1-(3-methylimidazol-3-ium-1-yl)ethyl hydrogen carbonate
SMILESCC(OC(=O)O)n1cc[n+](C)c1
InChIInChI=1S/C7H10N2O3/c1-6(12-7(10)11)9-4-3-8(2)5-9/h3-6H,1-2H3/p+1
InChIKeyAUXNFHWCNDBIFI-UHFFFAOYSA-O
XLogP0.53
TPSA55.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.18
LogP ≤ 50.53
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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Related Compounds

2-[1-(3-methylimidazol-3-ium-1-yl)ethoxy]ethanol
CID 87744548
2-ethoxy-2-(3-methylimidazol-3-ium-1-yl)acetic acid;hydrochloride
CID 175114861
1-(3-methylimidazol-3-ium-1-yl)butyl acetate
CID 175074173
1-(3-methylimidazol-3-ium-1-yl)ethanol hexafluorophosphate
CID 159548891
3-(3-methylimidazol-3-ium-1-yl)pentanoic acid
CID 176654185
[amino-(3-methylimidazol-3-ium-1-yl)methyl] hydrogen sulfate
CID 123643432
2-(3-methylimidazol-3-ium-1-yl)propanenitrile
CID 62705906
2-methoxy-1-(3-methylimidazol-3-ium-1-yl)propan-1-one
CID 75183993
5-(3-methylimidazol-3-ium-1-yl)octane-2,6-diol
CID 175124173
2-aminobutanedioic acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine
CID 175140991
1-(2-fluoro-1-methoxyethyl)-3-methylimidazol-3-ium
CID 150459177
(2S)-2-aminopropanoic acid;1-ethyl-3-methylimidazol-3-ium
CID 87299363

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylimidazol-3-ium-1-yl)ethyl hydrogen carbonate?
The IUPAC name of 1-(3-methylimidazol-3-ium-1-yl)ethyl hydrogen carbonate (CID 139327133) is 1-(3-methylimidazol-3-ium-1-yl)ethyl hydrogen carbonate.
What is the SMILES notation for 1-(3-methylimidazol-3-ium-1-yl)ethyl hydrogen carbonate?
The canonical SMILES for 1-(3-methylimidazol-3-ium-1-yl)ethyl hydrogen carbonate is CC(OC(=O)O)n1cc[n+](C)c1.
What is the InChIKey of 1-(3-methylimidazol-3-ium-1-yl)ethyl hydrogen carbonate?
The InChIKey is AUXNFHWCNDBIFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H10N2O3/c1-6(12-7(10)11)9-4-3-8(2)5-9/h3-6H,1-2H3/p+1.
What are the key properties of 1-(3-methylimidazol-3-ium-1-yl)ethyl hydrogen carbonate?
1-(3-methylimidazol-3-ium-1-yl)ethyl hydrogen carbonate has a molecular weight of 171.18 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylimidazol-3-ium-1-yl)ethyl hydrogen carbonate is sourced from PubChem (CID 139327133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).