1-methyl-3-(3-methylimidazol-3-ium-1-yl)imidazol-1-ium

C8H12N4+2 — CID 102495920

IUPAC1-methyl-3-(3-methylimidazol-3-ium-1-yl)imidazol-1-ium
SMILESC[n+]1ccn(-n2cc[n+](C)c2)c1
InChIInChI=1S/C8H12N4/c1-9-3-5-11(7-9)12-6-4-10(2)8-12/h3-8H,1-2H3/q+2
InChIKeyZRPOIZUGHRJSBZ-UHFFFAOYSA-N
MW164.21 g/mol
LogP-0.75
Rot. Bonds1

About 1-methyl-3-(3-methylimidazol-3-ium-1-yl)imidazol-1-ium

1-methyl-3-(3-methylimidazol-3-ium-1-yl)imidazol-1-ium (PubChem CID 102495920) has the molecular formula C8H12N4+2 and a molecular weight of 164.21 g/mol. Its IUPAC name is 1-methyl-3-(3-methylimidazol-3-ium-1-yl)imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-(3-methylimidazol-3-ium-1-yl)imidazol-1-ium
PubChem CID102495920
Molecular FormulaC8H12N4+2
Molecular Weight164.21 g/mol
Exact Mass164.11
IUPAC Name1-methyl-3-(3-methylimidazol-3-ium-1-yl)imidazol-1-ium
SMILESC[n+]1ccn(-n2cc[n+](C)c2)c1
InChIInChI=1S/C8H12N4/c1-9-3-5-11(7-9)12-6-4-10(2)8-12/h3-8H,1-2H3/q+2
InChIKeyZRPOIZUGHRJSBZ-UHFFFAOYSA-N
XLogP-0.75
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 5-0.75
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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Related Compounds

1,3-dimethylimidazol-1-ium;ethane
CID 90798185
1,3-dimethylimidazol-1-ium;dimethylphosphane
CID 158359102
trimethyl-(3-methylimidazol-3-ium-1-yl)silane bromide
CID 66885126
1-ethyl-3-methylimidazol-3-ium;trihydroiodide
CID 175038579
1-methyl-3-[[2,3,4,5,6-pentakis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium
CID 101387085
1-(3-methylimidazol-3-ium-1-yl)ethane-1,1-diol
CID 175040432
triethoxy-(3-methylimidazol-3-ium-1-yl)silane
CID 174782317
N-methyl-1-(3-methylimidazol-3-ium-1-yl)methanamine
CID 58005271
CID 87529717
CID 87529717
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650
1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride
CID 71525194
3-methylimidazol-3-ium-1-sulfonate
CID 4208971

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-methylimidazol-3-ium-1-yl)imidazol-1-ium?
The IUPAC name of 1-methyl-3-(3-methylimidazol-3-ium-1-yl)imidazol-1-ium (CID 102495920) is 1-methyl-3-(3-methylimidazol-3-ium-1-yl)imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-(3-methylimidazol-3-ium-1-yl)imidazol-1-ium?
The canonical SMILES for 1-methyl-3-(3-methylimidazol-3-ium-1-yl)imidazol-1-ium is C[n+]1ccn(-n2cc[n+](C)c2)c1.
What is the InChIKey of 1-methyl-3-(3-methylimidazol-3-ium-1-yl)imidazol-1-ium?
The InChIKey is ZRPOIZUGHRJSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4/c1-9-3-5-11(7-9)12-6-4-10(2)8-12/h3-8H,1-2H3/q+2.
What are the key properties of 1-methyl-3-(3-methylimidazol-3-ium-1-yl)imidazol-1-ium?
1-methyl-3-(3-methylimidazol-3-ium-1-yl)imidazol-1-ium has a molecular weight of 164.21 g/mol, XLogP of -0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-methylimidazol-3-ium-1-yl)imidazol-1-ium is sourced from PubChem (CID 102495920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).