1-butyl-3-methylimidazol-3-ium;2-carboxyphenolate

C15H20N2O3 — CID 87129152

IUPAC1-butyl-3-methylimidazol-3-ium;2-carboxyphenolate
SMILESCCCCn1cc[n+](C)c1.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C8H15N2.C7H6O3/c1-3-4-5-10-7-6-9(2)8-10;8-6-4-2-1-3-5(6)7(9)10/h6-8H,3-5H2,1-2H3;1-4,8H,(H,9,10)/q+1;/p-1
InChIKeyJOLFDNKGQGYZTJ-UHFFFAOYSA-M
MW276.34 g/mol
LogP1.57
Rot. Bonds4

About 1-butyl-3-methylimidazol-3-ium;2-carboxyphenolate

1-butyl-3-methylimidazol-3-ium;2-carboxyphenolate (PubChem CID 87129152) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;2-carboxyphenolate.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;2-carboxyphenolate
PubChem CID87129152
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name1-butyl-3-methylimidazol-3-ium;2-carboxyphenolate
SMILESCCCCn1cc[n+](C)c1.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C8H15N2.C7H6O3/c1-3-4-5-10-7-6-9(2)8-10;8-6-4-2-1-3-5(6)7(9)10/h6-8H,3-5H2,1-2H3;1-4,8H,(H,9,10)/q+1;/p-1
InChIKeyJOLFDNKGQGYZTJ-UHFFFAOYSA-M
XLogP1.57
TPSA69.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.57
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-butyl-3-methylimidazol-3-ium;2-carboxyphenolate?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;2-carboxyphenolate (CID 87129152) is 1-butyl-3-methylimidazol-3-ium;2-carboxyphenolate.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;2-carboxyphenolate?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;2-carboxyphenolate is CCCCn1cc[n+](C)c1.O=C(O)c1ccccc1[O-].
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;2-carboxyphenolate?
The InChIKey is JOLFDNKGQGYZTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.C7H6O3/c1-3-4-5-10-7-6-9(2)8-10;8-6-4-2-1-3-5(6)7(9)10/h6-8H,3-5H2,1-2H3;1-4,8H,(H,9,10)/q+1;/p-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;2-carboxyphenolate?
1-butyl-3-methylimidazol-3-ium;2-carboxyphenolate has a molecular weight of 276.34 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;2-carboxyphenolate is sourced from PubChem (CID 87129152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).