3-methylidene-5-(113C)methylidene-(2,4,5-13C3)4H-imidazol-3-ium

C5H7N2+ — CID 171750085

IUPAC3-methylidene-5-(113C)methylidene-(2,4,5-13C3)4H-imidazol-3-ium
SMILESC=[N+]1[13CH]=N[13C](=[13CH2])[13CH2]1
InChIInChI=1S/C5H7N2/c1-5-3-7(2)4-6-5/h4H,1-3H2/q+1/i1+1,3+1,4+1,5+1
InChIKeyOKJUUIRWKLIZJR-NDYLVSJFSA-N
MW99.09 g/mol
LogP0.26
Rot. Bonds

About 3-methylidene-5-(113C)methylidene-(2,4,5-13C3)4H-imidazol-3-ium

3-methylidene-5-(113C)methylidene-(2,4,5-13C3)4H-imidazol-3-ium (PubChem CID 171750085) has the molecular formula C5H7N2+ and a molecular weight of 99.09 g/mol. Its IUPAC name is 3-methylidene-5-(113C)methylidene-(2,4,5-13C3)4H-imidazol-3-ium.

Molecular Properties

Compound Name3-methylidene-5-(113C)methylidene-(2,4,5-13C3)4H-imidazol-3-ium
PubChem CID171750085
Molecular FormulaC5H7N2+
Molecular Weight99.09 g/mol
Exact Mass99.07
IUPAC Name3-methylidene-5-(113C)methylidene-(2,4,5-13C3)4H-imidazol-3-ium
SMILESC=[N+]1[13CH]=N[13C](=[13CH2])[13CH2]1
InChIInChI=1S/C5H7N2/c1-5-3-7(2)4-6-5/h4H,1-3H2/q+1/i1+1,3+1,4+1,5+1
InChIKeyOKJUUIRWKLIZJR-NDYLVSJFSA-N
XLogP0.26
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.09
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(Fluoromethyl)-4,5-dimethylideneimidazole
CID 123863810
2-Dimethylaminomethyleneamino-3-dimethylaminopropene
CID 129800192
1-(difluoromethyl)-5-methylidene-4H-imidazole
CID 141791514
1-Prop-1-en-2-yl-4,5-dihydroimidazole
CID 12159152
1-[(E)-but-2-en-2-yl]-4,5-dihydroimidazole
CID 23175353
5-Methylidene-1,4-dihydroimidazole
CID 58182899
1-But-2-en-2-yl-4,5-dihydroimidazole
CID 67796429
1-methyl-5-methylidene-4H-imidazole
CID 67978393
1,1-Dimethyl-4,5-dimethylideneimidazol-1-ium
CID 123701856
1-Methyl-4,5-dimethylideneimidazole
CID 123744878
ethane;1-methyl-5-methylidene-4H-imidazole
CID 144152518
5-methylidene-1-propan-2-yl-4H-imidazole
CID 169616088

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-5-(113C)methylidene-(2,4,5-13C3)4H-imidazol-3-ium?
The IUPAC name of 3-methylidene-5-(113C)methylidene-(2,4,5-13C3)4H-imidazol-3-ium (CID 171750085) is 3-methylidene-5-(113C)methylidene-(2,4,5-13C3)4H-imidazol-3-ium.
What is the SMILES notation for 3-methylidene-5-(113C)methylidene-(2,4,5-13C3)4H-imidazol-3-ium?
The canonical SMILES for 3-methylidene-5-(113C)methylidene-(2,4,5-13C3)4H-imidazol-3-ium is C=[N+]1[13CH]=N[13C](=[13CH2])[13CH2]1.
What is the InChIKey of 3-methylidene-5-(113C)methylidene-(2,4,5-13C3)4H-imidazol-3-ium?
The InChIKey is OKJUUIRWKLIZJR-NDYLVSJFSA-N. The full InChI is InChI=1S/C5H7N2/c1-5-3-7(2)4-6-5/h4H,1-3H2/q+1/i1+1,3+1,4+1,5+1.
What are the key properties of 3-methylidene-5-(113C)methylidene-(2,4,5-13C3)4H-imidazol-3-ium?
3-methylidene-5-(113C)methylidene-(2,4,5-13C3)4H-imidazol-3-ium has a molecular weight of 99.09 g/mol, XLogP of 0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-5-(113C)methylidene-(2,4,5-13C3)4H-imidazol-3-ium is sourced from PubChem (CID 171750085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).