1-methyl-3-[(3-methyl-2H-imidazol-3-ium-2-id-1-yl)methyl]-2H-imidazol-1-ium-2-ide

C9H12N4 — CID 11339701

IUPAC1-methyl-3-[(3-methyl-2H-imidazol-3-ium-2-id-1-yl)methyl]-2H-imidazol-1-ium-2-ide
SMILESC[n+]1[c-]n(Cn2[c-][n+](C)cc2)cc1
InChIInChI=1S/C9H12N4/c1-10-3-5-12(7-10)9-13-6-4-11(2)8-13/h3-6H,9H2,1-2H3
InChIKeyHWEWXFSVZHWKJL-UHFFFAOYSA-N
MW176.22 g/mol
LogP-0.96
Rot. Bonds2

About 1-methyl-3-[(3-methyl-2H-imidazol-3-ium-2-id-1-yl)methyl]-2H-imidazol-1-ium-2-ide

1-methyl-3-[(3-methyl-2H-imidazol-3-ium-2-id-1-yl)methyl]-2H-imidazol-1-ium-2-ide (PubChem CID 11339701) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is 1-methyl-3-[(3-methyl-2H-imidazol-3-ium-2-id-1-yl)methyl]-2H-imidazol-1-ium-2-ide.

Molecular Properties

Compound Name1-methyl-3-[(3-methyl-2H-imidazol-3-ium-2-id-1-yl)methyl]-2H-imidazol-1-ium-2-ide
PubChem CID11339701
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name1-methyl-3-[(3-methyl-2H-imidazol-3-ium-2-id-1-yl)methyl]-2H-imidazol-1-ium-2-ide
SMILESC[n+]1[c-]n(Cn2[c-][n+](C)cc2)cc1
InChIInChI=1S/C9H12N4/c1-10-3-5-12(7-10)9-13-6-4-11(2)8-13/h3-6H,9H2,1-2H3
InChIKeyHWEWXFSVZHWKJL-UHFFFAOYSA-N
XLogP-0.96
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 5-0.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(3-methyl-2H-imidazol-3-ium-2-id-1-yl)methyl]-2H-imidazol-1-ium-2-ide?
The IUPAC name of 1-methyl-3-[(3-methyl-2H-imidazol-3-ium-2-id-1-yl)methyl]-2H-imidazol-1-ium-2-ide (CID 11339701) is 1-methyl-3-[(3-methyl-2H-imidazol-3-ium-2-id-1-yl)methyl]-2H-imidazol-1-ium-2-ide.
What is the SMILES notation for 1-methyl-3-[(3-methyl-2H-imidazol-3-ium-2-id-1-yl)methyl]-2H-imidazol-1-ium-2-ide?
The canonical SMILES for 1-methyl-3-[(3-methyl-2H-imidazol-3-ium-2-id-1-yl)methyl]-2H-imidazol-1-ium-2-ide is C[n+]1[c-]n(Cn2[c-][n+](C)cc2)cc1.
What is the InChIKey of 1-methyl-3-[(3-methyl-2H-imidazol-3-ium-2-id-1-yl)methyl]-2H-imidazol-1-ium-2-ide?
The InChIKey is HWEWXFSVZHWKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4/c1-10-3-5-12(7-10)9-13-6-4-11(2)8-13/h3-6H,9H2,1-2H3.
What are the key properties of 1-methyl-3-[(3-methyl-2H-imidazol-3-ium-2-id-1-yl)methyl]-2H-imidazol-1-ium-2-ide?
1-methyl-3-[(3-methyl-2H-imidazol-3-ium-2-id-1-yl)methyl]-2H-imidazol-1-ium-2-ide has a molecular weight of 176.22 g/mol, XLogP of -0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(3-methyl-2H-imidazol-3-ium-2-id-1-yl)methyl]-2H-imidazol-1-ium-2-ide is sourced from PubChem (CID 11339701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).