1,2,3-trimethylimidazol-1-ium

C12H22N4+2 — CID 158300454

IUPAC1,2,3-trimethylimidazol-1-ium
SMILESCc1n(C)cc[n+]1C.Cc1n(C)cc[n+]1C
InChIInChI=1S/2C6H11N2/c2*1-6-7(2)4-5-8(6)3/h2*4-5H,1-3H3/q2*+1
InChIKeyGMLAJEPAPAWKGW-UHFFFAOYSA-N
MW222.34 g/mol
LogP0.32
Rot. Bonds

About 1,2,3-trimethylimidazol-1-ium

1,2,3-trimethylimidazol-1-ium (PubChem CID 158300454) has the molecular formula C12H22N4+2 and a molecular weight of 222.34 g/mol. Its IUPAC name is 1,2,3-trimethylimidazol-1-ium.

Molecular Properties

Compound Name1,2,3-trimethylimidazol-1-ium
PubChem CID158300454
Molecular FormulaC12H22N4+2
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name1,2,3-trimethylimidazol-1-ium
SMILESCc1n(C)cc[n+]1C.Cc1n(C)cc[n+]1C
InChIInChI=1S/2C6H11N2/c2*1-6-7(2)4-5-8(6)3/h2*4-5H,1-3H3/q2*+1
InChIKeyGMLAJEPAPAWKGW-UHFFFAOYSA-N
XLogP0.32
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethylimidazol-1-ium?
The IUPAC name of 1,2,3-trimethylimidazol-1-ium (CID 158300454) is 1,2,3-trimethylimidazol-1-ium.
What is the SMILES notation for 1,2,3-trimethylimidazol-1-ium?
The canonical SMILES for 1,2,3-trimethylimidazol-1-ium is Cc1n(C)cc[n+]1C.Cc1n(C)cc[n+]1C.
What is the InChIKey of 1,2,3-trimethylimidazol-1-ium?
The InChIKey is GMLAJEPAPAWKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H11N2/c2*1-6-7(2)4-5-8(6)3/h2*4-5H,1-3H3/q2*+1.
What are the key properties of 1,2,3-trimethylimidazol-1-ium?
1,2,3-trimethylimidazol-1-ium has a molecular weight of 222.34 g/mol, XLogP of 0.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethylimidazol-1-ium is sourced from PubChem (CID 158300454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).