1,3-dimethylimidazol-1-ium;ethane

C7H15N2+ — CID 90798185

IUPAC1,3-dimethylimidazol-1-ium;ethane
SMILESCC.Cn1cc[n+](C)c1
InChIInChI=1S/C5H9N2.C2H6/c1-6-3-4-7(2)5-6;1-2/h3-5H,1-2H3;1-2H3/q+1;
InChIKeyIOKZHFRPXWWCOR-UHFFFAOYSA-N
MW127.21 g/mol
LogP0.88
Rot. Bonds

About 1,3-dimethylimidazol-1-ium;ethane

1,3-dimethylimidazol-1-ium;ethane (PubChem CID 90798185) has the molecular formula C7H15N2+ and a molecular weight of 127.21 g/mol. Its IUPAC name is 1,3-dimethylimidazol-1-ium;ethane.

Molecular Properties

Compound Name1,3-dimethylimidazol-1-ium;ethane
PubChem CID90798185
Molecular FormulaC7H15N2+
Molecular Weight127.21 g/mol
Exact Mass127.12
IUPAC Name1,3-dimethylimidazol-1-ium;ethane
SMILESCC.Cn1cc[n+](C)c1
InChIInChI=1S/C5H9N2.C2H6/c1-6-3-4-7(2)5-6;1-2/h3-5H,1-2H3;1-2H3/q+1;
InChIKeyIOKZHFRPXWWCOR-UHFFFAOYSA-N
XLogP0.88
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
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

1,3-dimethylimidazol-1-ium;dimethylphosphane
CID 158359102
bis(1,3-dimethylimidazol-1-ium);hydroxy(methyl)phosphinate
CID 160712231
1,3-dimethylimidazol-1-ium;2-methoxy-2-oxoacetate
CID 86715077
diethyl phosphate;1,3-dimethylimidazol-1-ium
CID 89414393
1-methyl-3-(3-methylimidazol-3-ium-1-yl)imidazol-1-ium
CID 102495920
bis(prop-2-enyl) phosphate;1,3-dimethylimidazol-1-ium
CID 87765148
1-methyl-3-propylimidazol-1-ium;hydrofluoride
CID 175047022
2-(3-methylimidazol-3-ium-1-yl)-N,N-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]ethanamine
CID 88562344
CID 56973030
CID 56973030
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650
1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide
CID 135325512
1-methyl-3-propylimidazol-1-ium iodide
CID 12971008

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylimidazol-1-ium;ethane?
The IUPAC name of 1,3-dimethylimidazol-1-ium;ethane (CID 90798185) is 1,3-dimethylimidazol-1-ium;ethane.
What is the SMILES notation for 1,3-dimethylimidazol-1-ium;ethane?
The canonical SMILES for 1,3-dimethylimidazol-1-ium;ethane is CC.Cn1cc[n+](C)c1.
What is the InChIKey of 1,3-dimethylimidazol-1-ium;ethane?
The InChIKey is IOKZHFRPXWWCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N2.C2H6/c1-6-3-4-7(2)5-6;1-2/h3-5H,1-2H3;1-2H3/q+1;.
What are the key properties of 1,3-dimethylimidazol-1-ium;ethane?
1,3-dimethylimidazol-1-ium;ethane has a molecular weight of 127.21 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylimidazol-1-ium;ethane is sourced from PubChem (CID 90798185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).