1,3-dimethyl-2-prop-1-en-2-ylimidazol-1-ium

C8H13N2+ — CID 54098855

IUPAC1,3-dimethyl-2-prop-1-en-2-ylimidazol-1-ium
SMILESC=C(C)c1n(C)cc[n+]1C
InChIInChI=1S/C8H13N2/c1-7(2)8-9(3)5-6-10(8)4/h5-6H,1H2,2-4H3/q+1
InChIKeyMZCSPNNOSQEEAV-UHFFFAOYSA-N
MW137.21 g/mol
LogP0.88
Rot. Bonds1

About 1,3-dimethyl-2-prop-1-en-2-ylimidazol-1-ium

1,3-dimethyl-2-prop-1-en-2-ylimidazol-1-ium (PubChem CID 54098855) has the molecular formula C8H13N2+ and a molecular weight of 137.21 g/mol. Its IUPAC name is 1,3-dimethyl-2-prop-1-en-2-ylimidazol-1-ium.

Molecular Properties

Compound Name1,3-dimethyl-2-prop-1-en-2-ylimidazol-1-ium
PubChem CID54098855
Molecular FormulaC8H13N2+
Molecular Weight137.21 g/mol
Exact Mass137.11
IUPAC Name1,3-dimethyl-2-prop-1-en-2-ylimidazol-1-ium
SMILESC=C(C)c1n(C)cc[n+]1C
InChIInChI=1S/C8H13N2/c1-7(2)8-9(3)5-6-10(8)4/h5-6H,1H2,2-4H3/q+1
InChIKeyMZCSPNNOSQEEAV-UHFFFAOYSA-N
XLogP0.88
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.21
LogP ≤ 50.88
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

Butylimidazole
CID 61347
1,2-Dimethylimidazole
CID 15617
1-Butyl-3-methylimidazolium chloride
CID 2734161
1-Pentyl-1H-imidazole
CID 529334
n-Propylimidazole
CID 118785
1-Butyl-2,3-dimethylimidazolium chloride
CID 2734167
1-Methyl-3-propylimidazolium Iodide
CID 12971008
1-allyl-1H-imidazole
CID 35794
1,2-Dimethyl-3-propylimidazolium Iodide
CID 11459786
1-Butyl-2-methyl-1H-imidazole
CID 304622
1-Ethyl-1H-imidazole
CID 81540
1H-Imidazole, 1-ethenyl-2-methyl-
CID 76109

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-prop-1-en-2-ylimidazol-1-ium?
The IUPAC name of 1,3-dimethyl-2-prop-1-en-2-ylimidazol-1-ium (CID 54098855) is 1,3-dimethyl-2-prop-1-en-2-ylimidazol-1-ium.
What is the SMILES notation for 1,3-dimethyl-2-prop-1-en-2-ylimidazol-1-ium?
The canonical SMILES for 1,3-dimethyl-2-prop-1-en-2-ylimidazol-1-ium is C=C(C)c1n(C)cc[n+]1C.
What is the InChIKey of 1,3-dimethyl-2-prop-1-en-2-ylimidazol-1-ium?
The InChIKey is MZCSPNNOSQEEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N2/c1-7(2)8-9(3)5-6-10(8)4/h5-6H,1H2,2-4H3/q+1.
What are the key properties of 1,3-dimethyl-2-prop-1-en-2-ylimidazol-1-ium?
1,3-dimethyl-2-prop-1-en-2-ylimidazol-1-ium has a molecular weight of 137.21 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-prop-1-en-2-ylimidazol-1-ium is sourced from PubChem (CID 54098855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).