5-(3-methylimidazol-3-ium-1-yl)octane-2,6-diol

C12H23N2O2+ — CID 175124173

IUPAC5-(3-methylimidazol-3-ium-1-yl)octane-2,6-diol
SMILESCCC(O)C(CCC(C)O)n1cc[n+](C)c1
InChIInChI=1S/C12H23N2O2/c1-4-12(16)11(6-5-10(2)15)14-8-7-13(3)9-14/h7-12,15-16H,4-6H2,1-3H3/q+1
InChIKeyIYEPQFWYQVTFTO-UHFFFAOYSA-N
MW227.33 g/mol
LogP0.79
Rot. Bonds6

About 5-(3-methylimidazol-3-ium-1-yl)octane-2,6-diol

5-(3-methylimidazol-3-ium-1-yl)octane-2,6-diol (PubChem CID 175124173) has the molecular formula C12H23N2O2+ and a molecular weight of 227.33 g/mol. Its IUPAC name is 5-(3-methylimidazol-3-ium-1-yl)octane-2,6-diol.

Molecular Properties

Compound Name5-(3-methylimidazol-3-ium-1-yl)octane-2,6-diol
PubChem CID175124173
Molecular FormulaC12H23N2O2+
Molecular Weight227.33 g/mol
Exact Mass227.18
IUPAC Name5-(3-methylimidazol-3-ium-1-yl)octane-2,6-diol
SMILESCCC(O)C(CCC(C)O)n1cc[n+](C)c1
InChIInChI=1S/C12H23N2O2/c1-4-12(16)11(6-5-10(2)15)14-8-7-13(3)9-14/h7-12,15-16H,4-6H2,1-3H3/q+1
InChIKeyIYEPQFWYQVTFTO-UHFFFAOYSA-N
XLogP0.79
TPSA49.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylimidazol-3-ium-1-yl)ethanol hexafluorophosphate
CID 159548891
1-heptan-2-yl-3-methylimidazol-3-ium
CID 170714880
boric acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine
CID 175597926
1-ethyl-3-methylimidazol-3-ium;trihydroxy(methyl)phosphanium
CID 157370817
3-(3-methylimidazol-3-ium-1-yl)pentanoic acid
CID 176654185
N,N-dimethyl-1-(3-methylimidazol-3-ium-1-yl)propan-1-amine bromide
CID 87121443
1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate
CID 158849714
tris(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine);borate
CID 175597927
1-methyl-3-nonacosan-15-ylimidazol-1-ium
CID 146520983
1-(3-methylimidazol-3-ium-1-yl)ethyl hydrogen carbonate
CID 139327133
2-[1-(3-methylimidazol-3-ium-1-yl)ethoxy]ethanol
CID 87744548
1-(3-methylimidazol-3-ium-1-yl)butyl acetate
CID 175074173

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylimidazol-3-ium-1-yl)octane-2,6-diol?
The IUPAC name of 5-(3-methylimidazol-3-ium-1-yl)octane-2,6-diol (CID 175124173) is 5-(3-methylimidazol-3-ium-1-yl)octane-2,6-diol.
What is the SMILES notation for 5-(3-methylimidazol-3-ium-1-yl)octane-2,6-diol?
The canonical SMILES for 5-(3-methylimidazol-3-ium-1-yl)octane-2,6-diol is CCC(O)C(CCC(C)O)n1cc[n+](C)c1.
What is the InChIKey of 5-(3-methylimidazol-3-ium-1-yl)octane-2,6-diol?
The InChIKey is IYEPQFWYQVTFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N2O2/c1-4-12(16)11(6-5-10(2)15)14-8-7-13(3)9-14/h7-12,15-16H,4-6H2,1-3H3/q+1.
What are the key properties of 5-(3-methylimidazol-3-ium-1-yl)octane-2,6-diol?
5-(3-methylimidazol-3-ium-1-yl)octane-2,6-diol has a molecular weight of 227.33 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylimidazol-3-ium-1-yl)octane-2,6-diol is sourced from PubChem (CID 175124173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).