1-butyl-3-(2-methylphenyl)imidazol-1-ium iodide

C14H19IN2 — CID 87307264

IUPAC1-butyl-3-(2-methylphenyl)imidazol-1-ium iodide
SMILESCCCC[n+]1ccn(-c2ccccc2C)c1.[I-]
InChIInChI=1S/C14H19N2.HI/c1-3-4-9-15-10-11-16(12-15)14-8-6-5-7-13(14)2;/h5-8,10-12H,3-4,9H2,1-2H3;1H/q+1;/p-1
InChIKeyRMWVUENJTIVOAT-UHFFFAOYSA-M
MW342.22 g/mol
LogP-0.12
Rot. Bonds4

About 1-butyl-3-(2-methylphenyl)imidazol-1-ium iodide

1-butyl-3-(2-methylphenyl)imidazol-1-ium iodide (PubChem CID 87307264) has the molecular formula C14H19IN2 and a molecular weight of 342.22 g/mol. Its IUPAC name is 1-butyl-3-(2-methylphenyl)imidazol-1-ium iodide.

Molecular Properties

Compound Name1-butyl-3-(2-methylphenyl)imidazol-1-ium iodide
PubChem CID87307264
Molecular FormulaC14H19IN2
Molecular Weight342.22 g/mol
Exact Mass342.06
IUPAC Name1-butyl-3-(2-methylphenyl)imidazol-1-ium iodide
SMILESCCCC[n+]1ccn(-c2ccccc2C)c1.[I-]
InChIInChI=1S/C14H19N2.HI/c1-3-4-9-15-10-11-16(12-15)14-8-6-5-7-13(14)2;/h5-8,10-12H,3-4,9H2,1-2H3;1H/q+1;/p-1
InChIKeyRMWVUENJTIVOAT-UHFFFAOYSA-M
XLogP-0.12
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-3-(2-methylphenyl)imidazol-1-ium bromide
CID 87306838
1-(2-methylphenyl)-3-propylimidazol-3-ium
CID 58249747
1-(2-methoxyphenyl)-3-tetradecylimidazol-3-ium
CID 90373831
1-propyl-3-(2-undecylphenyl)imidazol-1-ium
CID 87816093
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-(2-methoxyphenyl)-3-propylimidazol-3-ium bromide
CID 86653163
bis(2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine);bis(gold(1+));bis(gold(3+));dodecabromide
CID 139108545
1-ethyl-3-(2-undecylphenyl)imidazol-1-ium
CID 90803658
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

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-methylphenyl)imidazol-1-ium iodide?
The IUPAC name of 1-butyl-3-(2-methylphenyl)imidazol-1-ium iodide (CID 87307264) is 1-butyl-3-(2-methylphenyl)imidazol-1-ium iodide.
What is the SMILES notation for 1-butyl-3-(2-methylphenyl)imidazol-1-ium iodide?
The canonical SMILES for 1-butyl-3-(2-methylphenyl)imidazol-1-ium iodide is CCCC[n+]1ccn(-c2ccccc2C)c1.[I-].
What is the InChIKey of 1-butyl-3-(2-methylphenyl)imidazol-1-ium iodide?
The InChIKey is RMWVUENJTIVOAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19N2.HI/c1-3-4-9-15-10-11-16(12-15)14-8-6-5-7-13(14)2;/h5-8,10-12H,3-4,9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-3-(2-methylphenyl)imidazol-1-ium iodide?
1-butyl-3-(2-methylphenyl)imidazol-1-ium iodide has a molecular weight of 342.22 g/mol, XLogP of -0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-methylphenyl)imidazol-1-ium iodide is sourced from PubChem (CID 87307264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).