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

C17H24N2O3 — CID 127036650

IUPAC2-carboxyphenolate;1-hexyl-3-methylimidazol-3-ium
SMILESCCCCCCn1cc[n+](C)c1.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C10H19N2.C7H6O3/c1-3-4-5-6-7-12-9-8-11(2)10-12;8-6-4-2-1-3-5(6)7(9)10/h8-10H,3-7H2,1-2H3;1-4,8H,(H,9,10)/q+1;/p-1
InChIKeyMKXKUVLTKOFIFU-UHFFFAOYSA-M
MW304.39 g/mol
LogP2.35
Rot. Bonds6

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

2-carboxyphenolate;1-hexyl-3-methylimidazol-3-ium (PubChem CID 127036650) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-carboxyphenolate;1-hexyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Name2-carboxyphenolate;1-hexyl-3-methylimidazol-3-ium
PubChem CID127036650
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name2-carboxyphenolate;1-hexyl-3-methylimidazol-3-ium
SMILESCCCCCCn1cc[n+](C)c1.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C10H19N2.C7H6O3/c1-3-4-5-6-7-12-9-8-11(2)10-12;8-6-4-2-1-3-5(6)7(9)10/h8-10H,3-7H2,1-2H3;1-4,8H,(H,9,10)/q+1;/p-1
InChIKeyMKXKUVLTKOFIFU-UHFFFAOYSA-M
XLogP2.35
TPSA69.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.35
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-carboxyphenolate;1-hexyl-3-methylimidazol-3-ium?
The IUPAC name of 2-carboxyphenolate;1-hexyl-3-methylimidazol-3-ium (CID 127036650) is 2-carboxyphenolate;1-hexyl-3-methylimidazol-3-ium.
What is the SMILES notation for 2-carboxyphenolate;1-hexyl-3-methylimidazol-3-ium?
The canonical SMILES for 2-carboxyphenolate;1-hexyl-3-methylimidazol-3-ium is CCCCCCn1cc[n+](C)c1.O=C(O)c1ccccc1[O-].
What is the InChIKey of 2-carboxyphenolate;1-hexyl-3-methylimidazol-3-ium?
The InChIKey is MKXKUVLTKOFIFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H19N2.C7H6O3/c1-3-4-5-6-7-12-9-8-11(2)10-12;8-6-4-2-1-3-5(6)7(9)10/h8-10H,3-7H2,1-2H3;1-4,8H,(H,9,10)/q+1;/p-1.
What are the key properties of 2-carboxyphenolate;1-hexyl-3-methylimidazol-3-ium?
2-carboxyphenolate;1-hexyl-3-methylimidazol-3-ium has a molecular weight of 304.39 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyphenolate;1-hexyl-3-methylimidazol-3-ium is sourced from PubChem (CID 127036650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).