1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium dibromide

C9H14Br2N4 — CID 12048405

IUPAC1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium dibromide
SMILESC[n+]1ccn(Cn2cc[n+](C)c2)c1.[Br-].[Br-]
InChIInChI=1S/C9H14N4.2BrH/c1-10-3-5-12(7-10)9-13-6-4-11(2)8-13;;/h3-8H,9H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyGBVMVMFRDYKGHM-UHFFFAOYSA-L
MW338.05 g/mol
LogP-6.55
Rot. Bonds2

About 1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium dibromide

1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium dibromide (PubChem CID 12048405) has the molecular formula C9H14Br2N4 and a molecular weight of 338.05 g/mol. Its IUPAC name is 1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium dibromide.

Molecular Properties

Compound Name1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium dibromide
PubChem CID12048405
Molecular FormulaC9H14Br2N4
Molecular Weight338.05 g/mol
Exact Mass335.96
IUPAC Name1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium dibromide
SMILESC[n+]1ccn(Cn2cc[n+](C)c2)c1.[Br-].[Br-]
InChIInChI=1S/C9H14N4.2BrH/c1-10-3-5-12(7-10)9-13-6-4-11(2)8-13;;/h3-8H,9H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyGBVMVMFRDYKGHM-UHFFFAOYSA-L
XLogP-6.55
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.05
LogP ≤ 5-6.55
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium dibromide?
The IUPAC name of 1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium dibromide (CID 12048405) is 1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium dibromide.
What is the SMILES notation for 1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium dibromide?
The canonical SMILES for 1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium dibromide is C[n+]1ccn(Cn2cc[n+](C)c2)c1.[Br-].[Br-].
What is the InChIKey of 1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium dibromide?
The InChIKey is GBVMVMFRDYKGHM-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H14N4.2BrH/c1-10-3-5-12(7-10)9-13-6-4-11(2)8-13;;/h3-8H,9H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium dibromide?
1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium dibromide has a molecular weight of 338.05 g/mol, XLogP of -6.55, 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-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium dibromide is sourced from PubChem (CID 12048405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).