1-(2-methylphenyl)-3-propylimidazol-3-ium

C13H17N2+ — CID 58249747

IUPAC1-(2-methylphenyl)-3-propylimidazol-3-ium
SMILESCCC[n+]1ccn(-c2ccccc2C)c1
InChIInChI=1S/C13H17N2/c1-3-8-14-9-10-15(11-14)13-7-5-4-6-12(13)2/h4-7,9-11H,3,8H2,1-2H3/q+1
InChIKeyMGELFGZEJPJTJZ-UHFFFAOYSA-N
MW201.29 g/mol
LogP2.48
Rot. Bonds3

About 1-(2-methylphenyl)-3-propylimidazol-3-ium

1-(2-methylphenyl)-3-propylimidazol-3-ium (PubChem CID 58249747) has the molecular formula C13H17N2+ and a molecular weight of 201.29 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-propylimidazol-3-ium.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-propylimidazol-3-ium
PubChem CID58249747
Molecular FormulaC13H17N2+
Molecular Weight201.29 g/mol
Exact Mass201.14
IUPAC Name1-(2-methylphenyl)-3-propylimidazol-3-ium
SMILESCCC[n+]1ccn(-c2ccccc2C)c1
InChIInChI=1S/C13H17N2/c1-3-8-14-9-10-15(11-14)13-7-5-4-6-12(13)2/h4-7,9-11H,3,8H2,1-2H3/q+1
InChIKeyMGELFGZEJPJTJZ-UHFFFAOYSA-N
XLogP2.48
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 52.48
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-butyl-3-(2-methylphenyl)imidazol-1-ium iodide
CID 87307264
1-hexyl-3-(2-methylphenyl)imidazol-1-ium bromide
CID 87306838
1-(2-methoxyphenyl)-3-propylimidazol-3-ium bromide
CID 86653163
1-propyl-3-(2-undecylphenyl)imidazol-1-ium
CID 87816093
1-(2-methoxyphenyl)-3-tetradecylimidazol-3-ium
CID 90373831
1-ethyl-3-(2-undecylphenyl)imidazol-1-ium
CID 90803658
2-(3-butylimidazol-3-ium-1-yl)pyridine
CID 12028834
2,5-bis(3-pentylimidazol-3-ium-1-yl)benzene-1,4-diol
CID 177432986
1-heptyl-3-(4-methylphenyl)imidazol-1-ium
CID 139253073
1-dodecyl-3-(3-methylphenyl)imidazol-1-ium
CID 139178667
1-hexyl-3-(4-methylphenyl)imidazol-1-ium bromide
CID 87306883
bis(2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine);bis(gold(1+));bis(gold(3+));dodecabromide
CID 139108545

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-propylimidazol-3-ium?
The IUPAC name of 1-(2-methylphenyl)-3-propylimidazol-3-ium (CID 58249747) is 1-(2-methylphenyl)-3-propylimidazol-3-ium.
What is the SMILES notation for 1-(2-methylphenyl)-3-propylimidazol-3-ium?
The canonical SMILES for 1-(2-methylphenyl)-3-propylimidazol-3-ium is CCC[n+]1ccn(-c2ccccc2C)c1.
What is the InChIKey of 1-(2-methylphenyl)-3-propylimidazol-3-ium?
The InChIKey is MGELFGZEJPJTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N2/c1-3-8-14-9-10-15(11-14)13-7-5-4-6-12(13)2/h4-7,9-11H,3,8H2,1-2H3/q+1.
What are the key properties of 1-(2-methylphenyl)-3-propylimidazol-3-ium?
1-(2-methylphenyl)-3-propylimidazol-3-ium has a molecular weight of 201.29 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-propylimidazol-3-ium is sourced from PubChem (CID 58249747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).