1,3-bis(ethoxymethyl)imidazol-1-ium

C9H17N2O2+ — CID 87745268

IUPAC1,3-bis(ethoxymethyl)imidazol-1-ium
SMILESCCOCn1cc[n+](COCC)c1
InChIInChI=1S/C9H17N2O2/c1-3-12-8-10-5-6-11(7-10)9-13-4-2/h5-7H,3-4,8-9H2,1-2H3/q+1
InChIKeyLBALOTJHVLGPTJ-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.76
Rot. Bonds6

About 1,3-bis(ethoxymethyl)imidazol-1-ium

1,3-bis(ethoxymethyl)imidazol-1-ium (PubChem CID 87745268) has the molecular formula C9H17N2O2+ and a molecular weight of 185.25 g/mol. Its IUPAC name is 1,3-bis(ethoxymethyl)imidazol-1-ium.

Molecular Properties

Compound Name1,3-bis(ethoxymethyl)imidazol-1-ium
PubChem CID87745268
Molecular FormulaC9H17N2O2+
Molecular Weight185.25 g/mol
Exact Mass185.13
IUPAC Name1,3-bis(ethoxymethyl)imidazol-1-ium
SMILESCCOCn1cc[n+](COCC)c1
InChIInChI=1S/C9H17N2O2/c1-3-12-8-10-5-6-11(7-10)9-13-4-2/h5-7H,3-4,8-9H2,1-2H3/q+1
InChIKeyLBALOTJHVLGPTJ-UHFFFAOYSA-N
XLogP0.76
TPSA27.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.76
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(ethoxymethyl)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

Related Compounds

1-(ethoxymethyl)-3-(phenylmethoxymethyl)imidazol-3-ium
CID 125115411
1-(ethoxymethyl)-3-(ethylsulfanylmethyl)imidazol-3-ium
CID 150891530
1-[(4-chlorophenyl)methyl]-3-(ethoxymethyl)imidazol-1-ium
CID 125115304
1-(butoxymethyl)-3-(decoxymethyl)imidazol-3-ium
CID 101112370
1,3-bis(2-ethoxyethyl)imidazol-1-ium
CID 59112282
1-ethyl-3-(2-methylpropoxymethyl)imidazol-3-ium
CID 125115309
1-ethyl-3-[[(2S)-2-methylbutoxy]methyl]imidazol-3-ium
CID 125115389
1,3-bis(butoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide
CID 11203210
1-decyl-3-(hexoxymethyl)imidazol-3-ium
CID 100948562
1-decyl-3-(nonoxymethyl)imidazol-3-ium
CID 101138570
1,3-bis(nonoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide
CID 11456564
1,3-bis(hexoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide
CID 11284608

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(ethoxymethyl)imidazol-1-ium?
The IUPAC name of 1,3-bis(ethoxymethyl)imidazol-1-ium (CID 87745268) is 1,3-bis(ethoxymethyl)imidazol-1-ium.
What is the SMILES notation for 1,3-bis(ethoxymethyl)imidazol-1-ium?
The canonical SMILES for 1,3-bis(ethoxymethyl)imidazol-1-ium is CCOCn1cc[n+](COCC)c1.
What is the InChIKey of 1,3-bis(ethoxymethyl)imidazol-1-ium?
The InChIKey is LBALOTJHVLGPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2O2/c1-3-12-8-10-5-6-11(7-10)9-13-4-2/h5-7H,3-4,8-9H2,1-2H3/q+1.
What are the key properties of 1,3-bis(ethoxymethyl)imidazol-1-ium?
1,3-bis(ethoxymethyl)imidazol-1-ium has a molecular weight of 185.25 g/mol, XLogP of 0.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(ethoxymethyl)imidazol-1-ium is sourced from PubChem (CID 87745268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).