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

C23H54N10+4 — CID 157143064

IUPACbis(1,3-dimethylimidazol-1-ium);bis(1,4-dimethyl-1,2,4-triazol-4-ium);methane
SMILESC.C.C.C.C.Cn1c[n+](C)cn1.Cn1c[n+](C)cn1.Cn1cc[n+](C)c1.Cn1cc[n+](C)c1
InChIInChI=1S/2C5H9N2.2C4H8N3.5CH4/c2*1-6-3-4-7(2)5-6;2*1-6-3-5-7(2)4-6;;;;;/h2*3-5H,1-2H3;2*3-4H,1-2H3;5*1H4/q4*+1;;;;;
InChIKeyMDXNWJMMKIYLBW-UHFFFAOYSA-N
MW470.76 g/mol
LogP1.37
Rot. Bonds

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

bis(1,3-dimethylimidazol-1-ium);bis(1,4-dimethyl-1,2,4-triazol-4-ium);methane (PubChem CID 157143064) has the molecular formula C23H54N10+4 and a molecular weight of 470.76 g/mol. Its IUPAC name is bis(1,3-dimethylimidazol-1-ium);bis(1,4-dimethyl-1,2,4-triazol-4-ium);methane.

Molecular Properties

Compound Namebis(1,3-dimethylimidazol-1-ium);bis(1,4-dimethyl-1,2,4-triazol-4-ium);methane
PubChem CID157143064
Molecular FormulaC23H54N10+4
Molecular Weight470.76 g/mol
Exact Mass470.45
IUPAC Namebis(1,3-dimethylimidazol-1-ium);bis(1,4-dimethyl-1,2,4-triazol-4-ium);methane
SMILESC.C.C.C.C.Cn1c[n+](C)cn1.Cn1c[n+](C)cn1.Cn1cc[n+](C)c1.Cn1cc[n+](C)c1
InChIInChI=1S/2C5H9N2.2C4H8N3.5CH4/c2*1-6-3-4-7(2)5-6;2*1-6-3-5-7(2)4-6;;;;;/h2*3-5H,1-2H3;2*3-4H,1-2H3;5*1H4/q4*+1;;;;;
InChIKeyMDXNWJMMKIYLBW-UHFFFAOYSA-N
XLogP1.37
TPSA61.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.76
LogP ≤ 51.37
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

Tetra(Imidazole)Diaquacopper (Ii)
CID 446593
1-propyl-1'-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1H,1'H-2,2'-biimidazole
CID 70750230
1,1'-(2,2-Bis((1H-imidazol-1-yl)methyl)propane-1,3-diyl)bis(1H-imidazole)
CID 58721006
1-Butyl-3-methylimidazolium tetrachloride
CID 162121605
Tetrakis(3-methylimidazol-1-ium-1-yl)platinum(2-)
CID 499512
1-ethyl-5-{1-[2-(1H-imidazol-1-yl)ethyl]-1H-imidazol-2-yl}-1H-1,2,4-triazole
CID 56877055
Tetra(imidazol-1-yl)boranuide
CID 12132069
diaqua(tetra-1H-imidazol-1-yl)copper
CID 137349558
Copper;tetrakis(imidazol-3-ide);dihydrate
CID 49874334
2,2,7,7,12,12,17,17-Octaethyl-3,8,13,18-tetraza-1,6,11,16-tetrazonia-2,7,12,17-tetraboranuidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),4,6(24),9,11(23),14,16(22),19-octaene
CID 60203365
2-Bis(1-methylimidazol-2-yl)phosphanylethyl-bis(1-methylimidazol-2-yl)phosphane
CID 101523298
Dicopper(II) imidazolate
CID 129673816

Frequently Asked Questions

What is the IUPAC name of bis(1,3-dimethylimidazol-1-ium);bis(1,4-dimethyl-1,2,4-triazol-4-ium);methane?
The IUPAC name of bis(1,3-dimethylimidazol-1-ium);bis(1,4-dimethyl-1,2,4-triazol-4-ium);methane (CID 157143064) is bis(1,3-dimethylimidazol-1-ium);bis(1,4-dimethyl-1,2,4-triazol-4-ium);methane.
What is the SMILES notation for bis(1,3-dimethylimidazol-1-ium);bis(1,4-dimethyl-1,2,4-triazol-4-ium);methane?
The canonical SMILES for bis(1,3-dimethylimidazol-1-ium);bis(1,4-dimethyl-1,2,4-triazol-4-ium);methane is C.C.C.C.C.Cn1c[n+](C)cn1.Cn1c[n+](C)cn1.Cn1cc[n+](C)c1.Cn1cc[n+](C)c1.
What is the InChIKey of bis(1,3-dimethylimidazol-1-ium);bis(1,4-dimethyl-1,2,4-triazol-4-ium);methane?
The InChIKey is MDXNWJMMKIYLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H9N2.2C4H8N3.5CH4/c2*1-6-3-4-7(2)5-6;2*1-6-3-5-7(2)4-6;;;;;/h2*3-5H,1-2H3;2*3-4H,1-2H3;5*1H4/q4*+1;;;;;.
What are the key properties of bis(1,3-dimethylimidazol-1-ium);bis(1,4-dimethyl-1,2,4-triazol-4-ium);methane?
bis(1,3-dimethylimidazol-1-ium);bis(1,4-dimethyl-1,2,4-triazol-4-ium);methane has a molecular weight of 470.76 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-dimethylimidazol-1-ium);bis(1,4-dimethyl-1,2,4-triazol-4-ium);methane is sourced from PubChem (CID 157143064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).