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

C11H20N2O3 — CID 71551842

IUPAC1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
SMILESCCCCCCn1cc[n+](C)c1.O=C([O-])O
InChIInChI=1S/C10H19N2.CH2O3/c1-3-4-5-6-7-12-9-8-11(2)10-12;2-1(3)4/h8-10H,3-7H2,1-2H3;(H2,2,3,4)/q+1;/p-1
InChIKeyAIHZWZVPTFZGOP-UHFFFAOYSA-M
MW228.29 g/mol
LogP0.78
Rot. Bonds5

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

1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate (PubChem CID 71551842) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate.

Molecular Properties

Compound Name1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
PubChem CID71551842
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
SMILESCCCCCCn1cc[n+](C)c1.O=C([O-])O
InChIInChI=1S/C10H19N2.CH2O3/c1-3-4-5-6-7-12-9-8-11(2)10-12;2-1(3)4/h8-10H,3-7H2,1-2H3;(H2,2,3,4)/q+1;/p-1
InChIKeyAIHZWZVPTFZGOP-UHFFFAOYSA-M
XLogP0.78
TPSA69.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-dodecyl-3-methylimidazol-3-ium;hydrogen sulfite
CID 142702549
1-decyl-3-methylimidazol-3-ium;tetradecanoate
CID 175540222
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
(Z)-but-2-enedioic acid;1-methyl-3-octylimidazol-1-ium;bromide
CID 175511803
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
heptakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoride
CID 175093615
1-methyl-3-nonylimidazol-1-ium;2,3,4,5,6-pentafluorobenzoate
CID 141403603
1-methyl-3-octylimidazol-1-ium;naphthalene;acetate
CID 161296622

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate?
The IUPAC name of 1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate (CID 71551842) is 1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate.
What is the SMILES notation for 1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate?
The canonical SMILES for 1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate is CCCCCCn1cc[n+](C)c1.O=C([O-])O.
What is the InChIKey of 1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate?
The InChIKey is AIHZWZVPTFZGOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H19N2.CH2O3/c1-3-4-5-6-7-12-9-8-11(2)10-12;2-1(3)4/h8-10H,3-7H2,1-2H3;(H2,2,3,4)/q+1;/p-1.
What are the key properties of 1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate?
1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate has a molecular weight of 228.29 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate is sourced from PubChem (CID 71551842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).