bis(1-butyl-3-methylimidazol-3-ium);carbonate

C17H30N4O3 — CID 87767047

IUPACbis(1-butyl-3-methylimidazol-3-ium);carbonate
SMILESCCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.O=C([O-])[O-]
InChIInChI=1S/2C8H15N2.CH2O3/c2*1-3-4-5-10-7-6-9(2)8-10;2-1(3)4/h2*6-8H,3-5H2,1-2H3;(H2,2,3,4)/q2*+1;/p-2
InChIKeyUXZUYRDEITWLLM-UHFFFAOYSA-L
MW338.45 g/mol
LogP-0.22
Rot. Bonds6

About bis(1-butyl-3-methylimidazol-3-ium);carbonate

bis(1-butyl-3-methylimidazol-3-ium);carbonate (PubChem CID 87767047) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is bis(1-butyl-3-methylimidazol-3-ium);carbonate.

Molecular Properties

Compound Namebis(1-butyl-3-methylimidazol-3-ium);carbonate
PubChem CID87767047
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Namebis(1-butyl-3-methylimidazol-3-ium);carbonate
SMILESCCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.O=C([O-])[O-]
InChIInChI=1S/2C8H15N2.CH2O3/c2*1-3-4-5-10-7-6-9(2)8-10;2-1(3)4/h2*6-8H,3-5H2,1-2H3;(H2,2,3,4)/q2*+1;/p-2
InChIKeyUXZUYRDEITWLLM-UHFFFAOYSA-L
XLogP-0.22
TPSA80.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 bis(1-butyl-3-methylimidazol-3-ium);carbonate?
The IUPAC name of bis(1-butyl-3-methylimidazol-3-ium);carbonate (CID 87767047) is bis(1-butyl-3-methylimidazol-3-ium);carbonate.
What is the SMILES notation for bis(1-butyl-3-methylimidazol-3-ium);carbonate?
The canonical SMILES for bis(1-butyl-3-methylimidazol-3-ium);carbonate is CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.O=C([O-])[O-].
What is the InChIKey of bis(1-butyl-3-methylimidazol-3-ium);carbonate?
The InChIKey is UXZUYRDEITWLLM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H15N2.CH2O3/c2*1-3-4-5-10-7-6-9(2)8-10;2-1(3)4/h2*6-8H,3-5H2,1-2H3;(H2,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(1-butyl-3-methylimidazol-3-ium);carbonate?
bis(1-butyl-3-methylimidazol-3-ium);carbonate has a molecular weight of 338.45 g/mol, XLogP of -0.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-butyl-3-methylimidazol-3-ium);carbonate is sourced from PubChem (CID 87767047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).