2-[3-[[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]ethanol

C11H18N4O2+2 — CID 58546656

IUPAC2-[3-[[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]ethanol
SMILESOCCn1cc[n+](C[n+]2ccn(CCO)c2)c1
InChIInChI=1S/C11H18N4O2/c16-7-5-12-1-3-14(9-12)11-15-4-2-13(10-15)6-8-17/h1-4,9-10,16-17H,5-8,11H2/q+2
InChIKeyKVLOGZAZLAUTBZ-UHFFFAOYSA-N
MW238.29 g/mol
LogP-1.64
Rot. Bonds6

About 2-[3-[[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]ethanol

2-[3-[[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]ethanol (PubChem CID 58546656) has the molecular formula C11H18N4O2+2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[3-[[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]ethanol
PubChem CID58546656
Molecular FormulaC11H18N4O2+2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name2-[3-[[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]ethanol
SMILESOCCn1cc[n+](C[n+]2ccn(CCO)c2)c1
InChIInChI=1S/C11H18N4O2/c16-7-5-12-1-3-14(9-12)11-15-4-2-13(10-15)6-8-17/h1-4,9-10,16-17H,5-8,11H2/q+2
InChIKeyKVLOGZAZLAUTBZ-UHFFFAOYSA-N
XLogP-1.64
TPSA58.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 5-1.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[3-[[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]ethanol?
The IUPAC name of 2-[3-[[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]ethanol (CID 58546656) is 2-[3-[[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]ethanol.
What is the SMILES notation for 2-[3-[[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]ethanol?
The canonical SMILES for 2-[3-[[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]ethanol is OCCn1cc[n+](C[n+]2ccn(CCO)c2)c1.
What is the InChIKey of 2-[3-[[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]ethanol?
The InChIKey is KVLOGZAZLAUTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c16-7-5-12-1-3-14(9-12)11-15-4-2-13(10-15)6-8-17/h1-4,9-10,16-17H,5-8,11H2/q+2.
What are the key properties of 2-[3-[[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]ethanol?
2-[3-[[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]ethanol has a molecular weight of 238.29 g/mol, XLogP of -1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]ethanol is sourced from PubChem (CID 58546656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).