1,3-bis(2-methylpropyl)imidazol-1-ium;hydrogen carbonate

C12H22N2O3 — CID 139203969

IUPAC1,3-bis(2-methylpropyl)imidazol-1-ium;hydrogen carbonate
SMILESCC(C)Cn1cc[n+](CC(C)C)c1.O=C([O-])O
InChIInChI=1S/C11H21N2.CH2O3/c1-10(2)7-12-5-6-13(9-12)8-11(3)4;2-1(3)4/h5-6,9-11H,7-8H2,1-4H3;(H2,2,3,4)/q+1;/p-1
InChIKeyFTKVVYUGSHXDLP-UHFFFAOYSA-M
MW242.32 g/mol
LogP0.98
Rot. Bonds4

About 1,3-bis(2-methylpropyl)imidazol-1-ium;hydrogen carbonate

1,3-bis(2-methylpropyl)imidazol-1-ium;hydrogen carbonate (PubChem CID 139203969) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 1,3-bis(2-methylpropyl)imidazol-1-ium;hydrogen carbonate.

Molecular Properties

Compound Name1,3-bis(2-methylpropyl)imidazol-1-ium;hydrogen carbonate
PubChem CID139203969
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name1,3-bis(2-methylpropyl)imidazol-1-ium;hydrogen carbonate
SMILESCC(C)Cn1cc[n+](CC(C)C)c1.O=C([O-])O
InChIInChI=1S/C11H21N2.CH2O3/c1-10(2)7-12-5-6-13(9-12)8-11(3)4;2-1(3)4/h5-6,9-11H,7-8H2,1-4H3;(H2,2,3,4)/q+1;/p-1
InChIKeyFTKVVYUGSHXDLP-UHFFFAOYSA-M
XLogP0.98
TPSA69.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.98
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-bis(2-methylpropyl)imidazol-1-ium;hydrogen carbonate?
The IUPAC name of 1,3-bis(2-methylpropyl)imidazol-1-ium;hydrogen carbonate (CID 139203969) is 1,3-bis(2-methylpropyl)imidazol-1-ium;hydrogen carbonate.
What is the SMILES notation for 1,3-bis(2-methylpropyl)imidazol-1-ium;hydrogen carbonate?
The canonical SMILES for 1,3-bis(2-methylpropyl)imidazol-1-ium;hydrogen carbonate is CC(C)Cn1cc[n+](CC(C)C)c1.O=C([O-])O.
What is the InChIKey of 1,3-bis(2-methylpropyl)imidazol-1-ium;hydrogen carbonate?
The InChIKey is FTKVVYUGSHXDLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21N2.CH2O3/c1-10(2)7-12-5-6-13(9-12)8-11(3)4;2-1(3)4/h5-6,9-11H,7-8H2,1-4H3;(H2,2,3,4)/q+1;/p-1.
What are the key properties of 1,3-bis(2-methylpropyl)imidazol-1-ium;hydrogen carbonate?
1,3-bis(2-methylpropyl)imidazol-1-ium;hydrogen carbonate has a molecular weight of 242.32 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-methylpropyl)imidazol-1-ium;hydrogen carbonate is sourced from PubChem (CID 139203969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).