1,3-bis(2-propan-2-yloxyethyl)imidazol-1-ium

C13H25N2O2+ — CID 170169198

IUPAC1,3-bis(2-propan-2-yloxyethyl)imidazol-1-ium
SMILESCC(C)OCCn1cc[n+](CCOC(C)C)c1
InChIInChI=1S/C13H25N2O2/c1-12(2)16-9-7-14-5-6-15(11-14)8-10-17-13(3)4/h5-6,11-13H,7-10H2,1-4H3/q+1
InChIKeyNFJMISCQTZJPNY-UHFFFAOYSA-N
MW241.35 g/mol
LogP1.63
Rot. Bonds8

About 1,3-bis(2-propan-2-yloxyethyl)imidazol-1-ium

1,3-bis(2-propan-2-yloxyethyl)imidazol-1-ium (PubChem CID 170169198) has the molecular formula C13H25N2O2+ and a molecular weight of 241.35 g/mol. Its IUPAC name is 1,3-bis(2-propan-2-yloxyethyl)imidazol-1-ium.

Molecular Properties

Compound Name1,3-bis(2-propan-2-yloxyethyl)imidazol-1-ium
PubChem CID170169198
Molecular FormulaC13H25N2O2+
Molecular Weight241.35 g/mol
Exact Mass241.19
IUPAC Name1,3-bis(2-propan-2-yloxyethyl)imidazol-1-ium
SMILESCC(C)OCCn1cc[n+](CCOC(C)C)c1
InChIInChI=1S/C13H25N2O2/c1-12(2)16-9-7-14-5-6-15(11-14)8-10-17-13(3)4/h5-6,11-13H,7-10H2,1-4H3/q+1
InChIKeyNFJMISCQTZJPNY-UHFFFAOYSA-N
XLogP1.63
TPSA27.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.35
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3-bis(2-propan-2-yloxyethyl)imidazol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-propan-2-yloxyethyl)imidazol-1-ium?
The IUPAC name of 1,3-bis(2-propan-2-yloxyethyl)imidazol-1-ium (CID 170169198) is 1,3-bis(2-propan-2-yloxyethyl)imidazol-1-ium.
What is the SMILES notation for 1,3-bis(2-propan-2-yloxyethyl)imidazol-1-ium?
The canonical SMILES for 1,3-bis(2-propan-2-yloxyethyl)imidazol-1-ium is CC(C)OCCn1cc[n+](CCOC(C)C)c1.
What is the InChIKey of 1,3-bis(2-propan-2-yloxyethyl)imidazol-1-ium?
The InChIKey is NFJMISCQTZJPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N2O2/c1-12(2)16-9-7-14-5-6-15(11-14)8-10-17-13(3)4/h5-6,11-13H,7-10H2,1-4H3/q+1.
What are the key properties of 1,3-bis(2-propan-2-yloxyethyl)imidazol-1-ium?
1,3-bis(2-propan-2-yloxyethyl)imidazol-1-ium has a molecular weight of 241.35 g/mol, XLogP of 1.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-propan-2-yloxyethyl)imidazol-1-ium is sourced from PubChem (CID 170169198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).