1-ethoxy-1-methyl-4,5-dihydroimidazol-1-ium

C6H13N2O+ — CID 151505338

IUPAC1-ethoxy-1-methyl-4,5-dihydroimidazol-1-ium
SMILESCCO[N+]1(C)C=NCC1
InChIInChI=1S/C6H13N2O/c1-3-9-8(2)5-4-7-6-8/h6H,3-5H2,1-2H3/q+1
InChIKeyPRHMTJAGVXATSA-UHFFFAOYSA-N
MW129.18 g/mol
LogP0.43
Rot. Bonds2

About 1-ethoxy-1-methyl-4,5-dihydroimidazol-1-ium

1-ethoxy-1-methyl-4,5-dihydroimidazol-1-ium (PubChem CID 151505338) has the molecular formula C6H13N2O+ and a molecular weight of 129.18 g/mol. Its IUPAC name is 1-ethoxy-1-methyl-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name1-ethoxy-1-methyl-4,5-dihydroimidazol-1-ium
PubChem CID151505338
Molecular FormulaC6H13N2O+
Molecular Weight129.18 g/mol
Exact Mass129.10
IUPAC Name1-ethoxy-1-methyl-4,5-dihydroimidazol-1-ium
SMILESCCO[N+]1(C)C=NCC1
InChIInChI=1S/C6H13N2O/c1-3-9-8(2)5-4-7-6-8/h6H,3-5H2,1-2H3/q+1
InChIKeyPRHMTJAGVXATSA-UHFFFAOYSA-N
XLogP0.43
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.18
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-1-methyl-4,5-dihydroimidazol-1-ium?
The IUPAC name of 1-ethoxy-1-methyl-4,5-dihydroimidazol-1-ium (CID 151505338) is 1-ethoxy-1-methyl-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 1-ethoxy-1-methyl-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 1-ethoxy-1-methyl-4,5-dihydroimidazol-1-ium is CCO[N+]1(C)C=NCC1.
What is the InChIKey of 1-ethoxy-1-methyl-4,5-dihydroimidazol-1-ium?
The InChIKey is PRHMTJAGVXATSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N2O/c1-3-9-8(2)5-4-7-6-8/h6H,3-5H2,1-2H3/q+1.
What are the key properties of 1-ethoxy-1-methyl-4,5-dihydroimidazol-1-ium?
1-ethoxy-1-methyl-4,5-dihydroimidazol-1-ium has a molecular weight of 129.18 g/mol, XLogP of 0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-1-methyl-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 151505338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).