3-methyl-2-[(3-methyl-1H-imidazole-1,3-diium-2-yl)methyl]-1H-imidazole-1,3-diium

C9H16N4+4 — CID 20776929

IUPAC3-methyl-2-[(3-methyl-1H-imidazole-1,3-diium-2-yl)methyl]-1H-imidazole-1,3-diium
SMILESC[N+]1=C(CC2=[N+](C)C=C[NH2+]2)[NH2+]C=C1
InChIInChI=1S/C9H12N4/c1-12-5-3-10-8(12)7-9-11-4-6-13(9)2/h3-6H,7H2,1-2H3/p+4
InChIKeyAXJPGQWLRSRHIW-UHFFFAOYSA-R
MW180.25 g/mol
LogP-2.45
Rot. Bonds2

About 3-methyl-2-[(3-methyl-1H-imidazole-1,3-diium-2-yl)methyl]-1H-imidazole-1,3-diium

3-methyl-2-[(3-methyl-1H-imidazole-1,3-diium-2-yl)methyl]-1H-imidazole-1,3-diium (PubChem CID 20776929) has the molecular formula C9H16N4+4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-methyl-2-[(3-methyl-1H-imidazole-1,3-diium-2-yl)methyl]-1H-imidazole-1,3-diium.

Molecular Properties

Compound Name3-methyl-2-[(3-methyl-1H-imidazole-1,3-diium-2-yl)methyl]-1H-imidazole-1,3-diium
PubChem CID20776929
Molecular FormulaC9H16N4+4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name3-methyl-2-[(3-methyl-1H-imidazole-1,3-diium-2-yl)methyl]-1H-imidazole-1,3-diium
SMILESC[N+]1=C(CC2=[N+](C)C=C[NH2+]2)[NH2+]C=C1
InChIInChI=1S/C9H12N4/c1-12-5-3-10-8(12)7-9-11-4-6-13(9)2/h3-6H,7H2,1-2H3/p+4
InChIKeyAXJPGQWLRSRHIW-UHFFFAOYSA-R
XLogP-2.45
TPSA39.24 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 5-2.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-methyl-2-[(3-methyl-1H-imidazole-1,3-diium-2-yl)methyl]-1H-imidazole-1,3-diium with MolForge

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Related Compounds

1-methanidyl-2-propan-2-yl-1H-imidazol-1-ium
CID 59401491
2-ethyl-1-methyl-1H-imidazol-1-ium bromide
CID 66639976
2-ethyl-1-methyl-1H-imidazol-1-ium chloride
CID 66778723
3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-amine bromide
CID 66882482
1-methyl-2-propyl-1H-imidazol-1-ium iodide
CID 66955139
bis(2-propan-2-yl-1H-imidazol-1-ium) dichloride
CID 70418563
N'-[(Z)-2-[butyl(methyl)amino]ethenyl]-N-ethenyl-2-ethyliminoethanimidamide
CID 123260106
N-ethenyl-N'-propan-2-ylpropanimidamide
CID 123604400
3-(ethenylamino)-N,N'-dimethylpropanimidamide
CID 135294306
N,N-dimethyl-1-(3-propan-2-ylimino-2,4-dihydro-1H-pyrazin-2-yl)methanamine
CID 136458449
2-butyl-1-methyl-1H-imidazol-1-ium;cyanoiminomethylideneazanide
CID 140664842
ethane;N-ethenyl-N',2-dimethylpropanimidamide
CID 142915747

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-methyl-1H-imidazole-1,3-diium-2-yl)methyl]-1H-imidazole-1,3-diium?
The IUPAC name of 3-methyl-2-[(3-methyl-1H-imidazole-1,3-diium-2-yl)methyl]-1H-imidazole-1,3-diium (CID 20776929) is 3-methyl-2-[(3-methyl-1H-imidazole-1,3-diium-2-yl)methyl]-1H-imidazole-1,3-diium.
What is the SMILES notation for 3-methyl-2-[(3-methyl-1H-imidazole-1,3-diium-2-yl)methyl]-1H-imidazole-1,3-diium?
The canonical SMILES for 3-methyl-2-[(3-methyl-1H-imidazole-1,3-diium-2-yl)methyl]-1H-imidazole-1,3-diium is C[N+]1=C(CC2=[N+](C)C=C[NH2+]2)[NH2+]C=C1.
What is the InChIKey of 3-methyl-2-[(3-methyl-1H-imidazole-1,3-diium-2-yl)methyl]-1H-imidazole-1,3-diium?
The InChIKey is AXJPGQWLRSRHIW-UHFFFAOYSA-R. The full InChI is InChI=1S/C9H12N4/c1-12-5-3-10-8(12)7-9-11-4-6-13(9)2/h3-6H,7H2,1-2H3/p+4.
What are the key properties of 3-methyl-2-[(3-methyl-1H-imidazole-1,3-diium-2-yl)methyl]-1H-imidazole-1,3-diium?
3-methyl-2-[(3-methyl-1H-imidazole-1,3-diium-2-yl)methyl]-1H-imidazole-1,3-diium has a molecular weight of 180.25 g/mol, XLogP of -2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-methyl-1H-imidazole-1,3-diium-2-yl)methyl]-1H-imidazole-1,3-diium is sourced from PubChem (CID 20776929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).