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

C9H14N4+2 — CID 10862945

IUPAC1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium
SMILESC[n+]1ccn(Cn2cc[n+](C)c2)c1
InChIInChI=1S/C9H14N4/c1-10-3-5-12(7-10)9-13-6-4-11(2)8-13/h3-8H,9H2,1-2H3/q+2
InChIKeyAKKBLMVKAYXUIL-UHFFFAOYSA-N
MW178.24 g/mol
LogP-0.56
Rot. Bonds2

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

1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium (PubChem CID 10862945) has the molecular formula C9H14N4+2 and a molecular weight of 178.24 g/mol. Its IUPAC name is 1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium
PubChem CID10862945
Molecular FormulaC9H14N4+2
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium
SMILESC[n+]1ccn(Cn2cc[n+](C)c2)c1
InChIInChI=1S/C9H14N4/c1-10-3-5-12(7-10)9-13-6-4-11(2)8-13/h3-8H,9H2,1-2H3/q+2
InChIKeyAKKBLMVKAYXUIL-UHFFFAOYSA-N
XLogP-0.56
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 5-0.56
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?
The IUPAC name of 1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium (CID 10862945) is 1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium?
The canonical SMILES for 1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium is C[n+]1ccn(Cn2cc[n+](C)c2)c1.
What is the InChIKey of 1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium?
The InChIKey is AKKBLMVKAYXUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4/c1-10-3-5-12(7-10)9-13-6-4-11(2)8-13/h3-8H,9H2,1-2H3/q+2.
What are the key properties of 1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium?
1-methyl-3-[(3-methylimidazol-3-ium-1-yl)methyl]imidazol-1-ium has a molecular weight of 178.24 g/mol, XLogP of -0.56, 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 is sourced from PubChem (CID 10862945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).