1,1-dimethyl-4,5-dimethylideneimidazol-1-ium

C7H11N2+ — CID 123701856

IUPAC1,1-dimethyl-4,5-dimethylideneimidazol-1-ium
SMILESC=C1N=C[N+](C)(C)C1=C
InChIInChI=1S/C7H11N2/c1-6-7(2)9(3,4)5-8-6/h5H,1-2H2,3-4H3/q+1
InChIKeyWLWLMEPHTFYJBO-UHFFFAOYSA-N
MW123.18 g/mol
LogP1.13
Rot. Bonds

About 1,1-dimethyl-4,5-dimethylideneimidazol-1-ium

1,1-dimethyl-4,5-dimethylideneimidazol-1-ium (PubChem CID 123701856) has the molecular formula C7H11N2+ and a molecular weight of 123.18 g/mol. Its IUPAC name is 1,1-dimethyl-4,5-dimethylideneimidazol-1-ium.

Molecular Properties

Compound Name1,1-dimethyl-4,5-dimethylideneimidazol-1-ium
PubChem CID123701856
Molecular FormulaC7H11N2+
Molecular Weight123.18 g/mol
Exact Mass123.09
IUPAC Name1,1-dimethyl-4,5-dimethylideneimidazol-1-ium
SMILESC=C1N=C[N+](C)(C)C1=C
InChIInChI=1S/C7H11N2/c1-6-7(2)9(3,4)5-8-6/h5H,1-2H2,3-4H3/q+1
InChIKeyWLWLMEPHTFYJBO-UHFFFAOYSA-N
XLogP1.13
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.18
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(Fluoromethyl)-4,5-dimethylideneimidazole
CID 123863810
1-Prop-1-en-2-yl-4,5-dihydroimidazole
CID 12159152
1-methyl-5-methylidene-4H-imidazole
CID 67978393
4,5-Dimethylidene-1-propan-2-ylimidazole
CID 123546523
5-Ethylidene-1-methyl-4-methylideneimidazole
CID 123678686
1-Methyl-4,5-dimethylideneimidazole
CID 123744878
(4E,5E)-4,5-di(ethylidene)-1-methylimidazole
CID 130427202
(4E,5E)-1-methyl-4,5-bis(prop-2-enylidene)imidazole
CID 130427315
1,2-Dimethyl-4,5-dimethylideneimidazole
CID 135128795
(5E)-1-methyl-4-methylidene-5-prop-2-enylideneimidazole
CID 141977984
N-buta-1,3-dien-2-yl-N,N'-dimethylmethanimidamide
CID 142816451
4,5-dimethylidene-1H-imidazole;ethane
CID 143274176

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-4,5-dimethylideneimidazol-1-ium?
The IUPAC name of 1,1-dimethyl-4,5-dimethylideneimidazol-1-ium (CID 123701856) is 1,1-dimethyl-4,5-dimethylideneimidazol-1-ium.
What is the SMILES notation for 1,1-dimethyl-4,5-dimethylideneimidazol-1-ium?
The canonical SMILES for 1,1-dimethyl-4,5-dimethylideneimidazol-1-ium is C=C1N=C[N+](C)(C)C1=C.
What is the InChIKey of 1,1-dimethyl-4,5-dimethylideneimidazol-1-ium?
The InChIKey is WLWLMEPHTFYJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N2/c1-6-7(2)9(3,4)5-8-6/h5H,1-2H2,3-4H3/q+1.
What are the key properties of 1,1-dimethyl-4,5-dimethylideneimidazol-1-ium?
1,1-dimethyl-4,5-dimethylideneimidazol-1-ium has a molecular weight of 123.18 g/mol, XLogP of 1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4,5-dimethylideneimidazol-1-ium is sourced from PubChem (CID 123701856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).