1,4-dimethylimidazole;bis(1,3-dimethylimidazol-1-ium);1,4-dimethyl-1,2,4-triazol-4-ium

C19H34N9+3 — CID 157050550

IUPAC1,4-dimethylimidazole;bis(1,3-dimethylimidazol-1-ium);1,4-dimethyl-1,2,4-triazol-4-ium
SMILESCc1cn(C)cn1.Cn1c[n+](C)cn1.Cn1cc[n+](C)c1.Cn1cc[n+](C)c1
InChIInChI=1S/C5H8N2.2C5H9N2.C4H8N3/c1-5-3-7(2)4-6-5;2*1-6-3-4-7(2)5-6;1-6-3-5-7(2)4-6/h3-4H,1-2H3;2*3-5H,1-2H3;3-4H,1-2H3/q;3*+1
InChIKeyAADOOPSJYROXHE-UHFFFAOYSA-N
MW388.54 g/mol
LogP-0.33
Rot. Bonds

About 1,4-dimethylimidazole;bis(1,3-dimethylimidazol-1-ium);1,4-dimethyl-1,2,4-triazol-4-ium

1,4-dimethylimidazole;bis(1,3-dimethylimidazol-1-ium);1,4-dimethyl-1,2,4-triazol-4-ium (PubChem CID 157050550) has the molecular formula C19H34N9+3 and a molecular weight of 388.54 g/mol. Its IUPAC name is 1,4-dimethylimidazole;bis(1,3-dimethylimidazol-1-ium);1,4-dimethyl-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name1,4-dimethylimidazole;bis(1,3-dimethylimidazol-1-ium);1,4-dimethyl-1,2,4-triazol-4-ium
PubChem CID157050550
Molecular FormulaC19H34N9+3
Molecular Weight388.54 g/mol
Exact Mass388.29
IUPAC Name1,4-dimethylimidazole;bis(1,3-dimethylimidazol-1-ium);1,4-dimethyl-1,2,4-triazol-4-ium
SMILESCc1cn(C)cn1.Cn1c[n+](C)cn1.Cn1cc[n+](C)c1.Cn1cc[n+](C)c1
InChIInChI=1S/C5H8N2.2C5H9N2.C4H8N3/c1-5-3-7(2)4-6-5;2*1-6-3-4-7(2)5-6;1-6-3-5-7(2)4-6/h3-4H,1-2H3;2*3-5H,1-2H3;3-4H,1-2H3/q;3*+1
InChIKeyAADOOPSJYROXHE-UHFFFAOYSA-N
XLogP-0.33
TPSA57.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,6-Bis(4-methylimidazol-1-yl)-1,2,4,5-tetrazine
CID 86101896
(1-imidazol-1-id-4-yl-N-methylmethanimine);nickel;decakis(nickel(2+))
CID 139121118
Thallium(I) tetrakis(4-methylimidazolyl)borate
CID 139130339
Dichloroplatinum(2+);bis(1-[5-(2,5-dimethylimidazol-1-yl)pentyl]-2,5-dimethylimidazole)
CID 20669176
2,4,6-Tris(2-ethyl-4-methylimidazol-1-yl)-1,3,5-triazine
CID 67751874
1,5-Dimethyltetrazole;2,5-dimethyltetrazole;ethane;bis(1-methyltriazole);bis(1-methyl-1,2,4-triazole);2-methyltriazole;4-methyl-1,2,4-triazole;2,4,5-trimethyltriazole;3,4,5-trimethyl-1,2,4-triazole
CID 157052208
Bis(1,3-dimethylimidazol-1-ium);bis(1,4-dimethyl-1,2,4-triazol-4-ium);methane
CID 157143064
2,5-Dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;1,4-dimethyltriazole;2,4-dimethyltriazole;methane
CID 157326802
1,4-Dimethylimidazole;1,3-dimethylimidazol-1-ium;bis(1,4-dimethyl-1,2,4-triazol-4-ium)
CID 157336559
Bis(1,3-dimethylimidazol-1-ium);bis(1,4-dimethyl-1,2,4-triazol-4-ium)
CID 157568292
Bis(1-tert-butyl-3-methylimidazol-3-ium);1-tert-butyl-4-methyl-1,2,4-triazol-4-ium;4-methyl-1-propan-2-yl-1,2,4-triazol-4-ium
CID 158025718
1-Ethyl-2,3-dimethylimidazol-3-ium;2-ethyl-1,3-dimethylimidazol-1-ium;2-ethyl-1,3,4-trimethylimidazol-1-ium;4-ethyl-1,2,3-trimethylimidazol-1-ium
CID 158156071

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylimidazole;bis(1,3-dimethylimidazol-1-ium);1,4-dimethyl-1,2,4-triazol-4-ium?
The IUPAC name of 1,4-dimethylimidazole;bis(1,3-dimethylimidazol-1-ium);1,4-dimethyl-1,2,4-triazol-4-ium (CID 157050550) is 1,4-dimethylimidazole;bis(1,3-dimethylimidazol-1-ium);1,4-dimethyl-1,2,4-triazol-4-ium.
What is the SMILES notation for 1,4-dimethylimidazole;bis(1,3-dimethylimidazol-1-ium);1,4-dimethyl-1,2,4-triazol-4-ium?
The canonical SMILES for 1,4-dimethylimidazole;bis(1,3-dimethylimidazol-1-ium);1,4-dimethyl-1,2,4-triazol-4-ium is Cc1cn(C)cn1.Cn1c[n+](C)cn1.Cn1cc[n+](C)c1.Cn1cc[n+](C)c1.
What is the InChIKey of 1,4-dimethylimidazole;bis(1,3-dimethylimidazol-1-ium);1,4-dimethyl-1,2,4-triazol-4-ium?
The InChIKey is AADOOPSJYROXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2.2C5H9N2.C4H8N3/c1-5-3-7(2)4-6-5;2*1-6-3-4-7(2)5-6;1-6-3-5-7(2)4-6/h3-4H,1-2H3;2*3-5H,1-2H3;3-4H,1-2H3/q;3*+1.
What are the key properties of 1,4-dimethylimidazole;bis(1,3-dimethylimidazol-1-ium);1,4-dimethyl-1,2,4-triazol-4-ium?
1,4-dimethylimidazole;bis(1,3-dimethylimidazol-1-ium);1,4-dimethyl-1,2,4-triazol-4-ium has a molecular weight of 388.54 g/mol, XLogP of -0.33, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylimidazole;bis(1,3-dimethylimidazol-1-ium);1,4-dimethyl-1,2,4-triazol-4-ium is sourced from PubChem (CID 157050550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).