methyl 6-(3-methylimidazol-3-ium-1-yl)hexanoate

C11H19N2O2+ — CID 138980886

IUPACmethyl 6-(3-methylimidazol-3-ium-1-yl)hexanoate
SMILESCOC(=O)CCCCCn1cc[n+](C)c1
InChIInChI=1S/C11H19N2O2/c1-12-8-9-13(10-12)7-5-3-4-6-11(14)15-2/h8-10H,3-7H2,1-2H3/q+1
InChIKeyRSVDURRMLHEKBK-UHFFFAOYSA-N
MW211.28 g/mol
LogP1.05
Rot. Bonds6

About methyl 6-(3-methylimidazol-3-ium-1-yl)hexanoate

methyl 6-(3-methylimidazol-3-ium-1-yl)hexanoate (PubChem CID 138980886) has the molecular formula C11H19N2O2+ and a molecular weight of 211.28 g/mol. Its IUPAC name is methyl 6-(3-methylimidazol-3-ium-1-yl)hexanoate.

Molecular Properties

Compound Namemethyl 6-(3-methylimidazol-3-ium-1-yl)hexanoate
PubChem CID138980886
Molecular FormulaC11H19N2O2+
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC Namemethyl 6-(3-methylimidazol-3-ium-1-yl)hexanoate
SMILESCOC(=O)CCCCCn1cc[n+](C)c1
InChIInChI=1S/C11H19N2O2/c1-12-8-9-13(10-12)7-5-3-4-6-11(14)15-2/h8-10H,3-7H2,1-2H3/q+1
InChIKeyRSVDURRMLHEKBK-UHFFFAOYSA-N
XLogP1.05
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 51.05
H-Bond Donors ≤ 50
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 methyl 6-(3-methylimidazol-3-ium-1-yl)hexanoate 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

1H-Imidazole-1-octanoic acid
CID 125737
8-Imidazol-1-yloctanoic acid hydrochloride
CID 12870425
Ethyl 1H-imidazole-1-butanoate
CID 3055389
ethyl 3-(1H-imidazol-1-yl)propanoate
CID 11845203
5-(1H-Imidazol-1-yl)pentanoic acid hydrochloride
CID 45259324
5-(1H-imidazol-1-yl)pentanoic acid
CID 12803313
8-Imidazol-1-yl-2-methyloctanoic acid;hydrochloride
CID 12870427
8-Imidazol-1-yl-2,2-dimethyloctanoic acid;hydrochloride
CID 12870455
8-Imidazol-1-yloct-6-ynoic acid;hydrochloride
CID 12870467
8-Imidazol-1-yl-8-methylnonanoic acid;hydrochloride
CID 12870496
8-Imidazol-1-yl-4,4-dimethyloctanoic acid;hydrochloride
CID 12870498
7-Imidazol-1-ylheptanoic acid;hydrochloride
CID 12870526

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-methylimidazol-3-ium-1-yl)hexanoate?
The IUPAC name of methyl 6-(3-methylimidazol-3-ium-1-yl)hexanoate (CID 138980886) is methyl 6-(3-methylimidazol-3-ium-1-yl)hexanoate.
What is the SMILES notation for methyl 6-(3-methylimidazol-3-ium-1-yl)hexanoate?
The canonical SMILES for methyl 6-(3-methylimidazol-3-ium-1-yl)hexanoate is COC(=O)CCCCCn1cc[n+](C)c1.
What is the InChIKey of methyl 6-(3-methylimidazol-3-ium-1-yl)hexanoate?
The InChIKey is RSVDURRMLHEKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N2O2/c1-12-8-9-13(10-12)7-5-3-4-6-11(14)15-2/h8-10H,3-7H2,1-2H3/q+1.
What are the key properties of methyl 6-(3-methylimidazol-3-ium-1-yl)hexanoate?
methyl 6-(3-methylimidazol-3-ium-1-yl)hexanoate has a molecular weight of 211.28 g/mol, XLogP of 1.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-methylimidazol-3-ium-1-yl)hexanoate is sourced from PubChem (CID 138980886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).