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

C18H33N10+3 — CID 157336559

IUPAC1,4-dimethylimidazole;1,3-dimethylimidazol-1-ium;bis(1,4-dimethyl-1,2,4-triazol-4-ium)
SMILESCc1cn(C)cn1.Cn1c[n+](C)cn1.Cn1c[n+](C)cn1.Cn1cc[n+](C)c1
InChIInChI=1S/C5H8N2.C5H9N2.2C4H8N3/c1-5-3-7(2)4-6-5;1-6-3-4-7(2)5-6;2*1-6-3-5-7(2)4-6/h3-4H,1-2H3;3-5H,1-2H3;2*3-4H,1-2H3/q;3*+1
InChIKeyPGZFTVCBYQNGRB-UHFFFAOYSA-N
MW389.53 g/mol
LogP-0.93
Rot. Bonds

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

1,4-dimethylimidazole;1,3-dimethylimidazol-1-ium;bis(1,4-dimethyl-1,2,4-triazol-4-ium) (PubChem CID 157336559) has the molecular formula C18H33N10+3 and a molecular weight of 389.53 g/mol. Its IUPAC name is 1,4-dimethylimidazole;1,3-dimethylimidazol-1-ium;bis(1,4-dimethyl-1,2,4-triazol-4-ium).

Molecular Properties

Compound Name1,4-dimethylimidazole;1,3-dimethylimidazol-1-ium;bis(1,4-dimethyl-1,2,4-triazol-4-ium)
PubChem CID157336559
Molecular FormulaC18H33N10+3
Molecular Weight389.53 g/mol
Exact Mass389.29
IUPAC Name1,4-dimethylimidazole;1,3-dimethylimidazol-1-ium;bis(1,4-dimethyl-1,2,4-triazol-4-ium)
SMILESCc1cn(C)cn1.Cn1c[n+](C)cn1.Cn1c[n+](C)cn1.Cn1cc[n+](C)c1
InChIInChI=1S/C5H8N2.C5H9N2.2C4H8N3/c1-5-3-7(2)4-6-5;1-6-3-4-7(2)5-6;2*1-6-3-5-7(2)4-6/h3-4H,1-2H3;3-5H,1-2H3;2*3-4H,1-2H3/q;3*+1
InChIKeyPGZFTVCBYQNGRB-UHFFFAOYSA-N
XLogP-0.93
TPSA70.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 5-0.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1,4-dimethylimidazole;1,3-dimethylimidazol-1-ium;bis(1,4-dimethyl-1,2,4-triazol-4-ium)?
The IUPAC name of 1,4-dimethylimidazole;1,3-dimethylimidazol-1-ium;bis(1,4-dimethyl-1,2,4-triazol-4-ium) (CID 157336559) is 1,4-dimethylimidazole;1,3-dimethylimidazol-1-ium;bis(1,4-dimethyl-1,2,4-triazol-4-ium).
What is the SMILES notation for 1,4-dimethylimidazole;1,3-dimethylimidazol-1-ium;bis(1,4-dimethyl-1,2,4-triazol-4-ium)?
The canonical SMILES for 1,4-dimethylimidazole;1,3-dimethylimidazol-1-ium;bis(1,4-dimethyl-1,2,4-triazol-4-ium) is Cc1cn(C)cn1.Cn1c[n+](C)cn1.Cn1c[n+](C)cn1.Cn1cc[n+](C)c1.
What is the InChIKey of 1,4-dimethylimidazole;1,3-dimethylimidazol-1-ium;bis(1,4-dimethyl-1,2,4-triazol-4-ium)?
The InChIKey is PGZFTVCBYQNGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2.C5H9N2.2C4H8N3/c1-5-3-7(2)4-6-5;1-6-3-4-7(2)5-6;2*1-6-3-5-7(2)4-6/h3-4H,1-2H3;3-5H,1-2H3;2*3-4H,1-2H3/q;3*+1.
What are the key properties of 1,4-dimethylimidazole;1,3-dimethylimidazol-1-ium;bis(1,4-dimethyl-1,2,4-triazol-4-ium)?
1,4-dimethylimidazole;1,3-dimethylimidazol-1-ium;bis(1,4-dimethyl-1,2,4-triazol-4-ium) has a molecular weight of 389.53 g/mol, XLogP of -0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylimidazole;1,3-dimethylimidazol-1-ium;bis(1,4-dimethyl-1,2,4-triazol-4-ium) is sourced from PubChem (CID 157336559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).