1-methyl-1,3-bis(oxiran-2-ylmethyl)-2H-imidazol-1-ium

C10H17N2O2+ — CID 54423018

IUPAC1-methyl-1,3-bis(oxiran-2-ylmethyl)-2H-imidazol-1-ium
SMILESC[N+]1(CC2CO2)C=CN(CC2CO2)C1
InChIInChI=1S/C10H17N2O2/c1-12(5-10-7-14-10)3-2-11(8-12)4-9-6-13-9/h2-3,9-10H,4-8H2,1H3/q+1
InChIKeyWCCRYCUHBJLMHX-UHFFFAOYSA-N
MW197.26 g/mol
LogP-0.03
Rot. Bonds4

About 1-methyl-1,3-bis(oxiran-2-ylmethyl)-2H-imidazol-1-ium

1-methyl-1,3-bis(oxiran-2-ylmethyl)-2H-imidazol-1-ium (PubChem CID 54423018) has the molecular formula C10H17N2O2+ and a molecular weight of 197.26 g/mol. Its IUPAC name is 1-methyl-1,3-bis(oxiran-2-ylmethyl)-2H-imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-1,3-bis(oxiran-2-ylmethyl)-2H-imidazol-1-ium
PubChem CID54423018
Molecular FormulaC10H17N2O2+
Molecular Weight197.26 g/mol
Exact Mass197.13
IUPAC Name1-methyl-1,3-bis(oxiran-2-ylmethyl)-2H-imidazol-1-ium
SMILESC[N+]1(CC2CO2)C=CN(CC2CO2)C1
InChIInChI=1S/C10H17N2O2/c1-12(5-10-7-14-10)3-2-11(8-12)4-9-6-13-9/h2-3,9-10H,4-8H2,1H3/q+1
InChIKeyWCCRYCUHBJLMHX-UHFFFAOYSA-N
XLogP-0.03
TPSA28.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-methyl-1,3-bis(oxiran-2-ylmethyl)-2H-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-methyl-1,3-bis(oxiran-2-ylmethyl)-2H-imidazol-1-ium?
The IUPAC name of 1-methyl-1,3-bis(oxiran-2-ylmethyl)-2H-imidazol-1-ium (CID 54423018) is 1-methyl-1,3-bis(oxiran-2-ylmethyl)-2H-imidazol-1-ium.
What is the SMILES notation for 1-methyl-1,3-bis(oxiran-2-ylmethyl)-2H-imidazol-1-ium?
The canonical SMILES for 1-methyl-1,3-bis(oxiran-2-ylmethyl)-2H-imidazol-1-ium is C[N+]1(CC2CO2)C=CN(CC2CO2)C1.
What is the InChIKey of 1-methyl-1,3-bis(oxiran-2-ylmethyl)-2H-imidazol-1-ium?
The InChIKey is WCCRYCUHBJLMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N2O2/c1-12(5-10-7-14-10)3-2-11(8-12)4-9-6-13-9/h2-3,9-10H,4-8H2,1H3/q+1.
What are the key properties of 1-methyl-1,3-bis(oxiran-2-ylmethyl)-2H-imidazol-1-ium?
1-methyl-1,3-bis(oxiran-2-ylmethyl)-2H-imidazol-1-ium has a molecular weight of 197.26 g/mol, XLogP of -0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,3-bis(oxiran-2-ylmethyl)-2H-imidazol-1-ium is sourced from PubChem (CID 54423018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).