1-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]imidazol-1-ium

C10H17N2O+ — CID 151515995

IUPAC1-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]imidazol-1-ium
SMILESCC(C)=COCCn1cc[n+](C)c1
InChIInChI=1S/C10H17N2O/c1-10(2)8-13-7-6-12-5-4-11(3)9-12/h4-5,8-9H,6-7H2,1-3H3/q+1
InChIKeyPTLVRENZBYEZDZ-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.25
Rot. Bonds4

About 1-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]imidazol-1-ium

1-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]imidazol-1-ium (PubChem CID 151515995) has the molecular formula C10H17N2O+ and a molecular weight of 181.26 g/mol. Its IUPAC name is 1-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]imidazol-1-ium
PubChem CID151515995
Molecular FormulaC10H17N2O+
Molecular Weight181.26 g/mol
Exact Mass181.13
IUPAC Name1-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]imidazol-1-ium
SMILESCC(C)=COCCn1cc[n+](C)c1
InChIInChI=1S/C10H17N2O/c1-10(2)8-13-7-6-12-5-4-11(3)9-12/h4-5,8-9H,6-7H2,1-3H3/q+1
InChIKeyPTLVRENZBYEZDZ-UHFFFAOYSA-N
XLogP1.25
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]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-3-[2-(2-methylprop-1-enoxy)ethyl]imidazol-1-ium?
The IUPAC name of 1-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]imidazol-1-ium (CID 151515995) is 1-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]imidazol-1-ium?
The canonical SMILES for 1-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]imidazol-1-ium is CC(C)=COCCn1cc[n+](C)c1.
What is the InChIKey of 1-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]imidazol-1-ium?
The InChIKey is PTLVRENZBYEZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N2O/c1-10(2)8-13-7-6-12-5-4-11(3)9-12/h4-5,8-9H,6-7H2,1-3H3/q+1.
What are the key properties of 1-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]imidazol-1-ium?
1-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]imidazol-1-ium has a molecular weight of 181.26 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]imidazol-1-ium is sourced from PubChem (CID 151515995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).