1-methyl-3-[(4-propan-2-ylphenyl)methyl]imidazol-1-ium

C14H19N2+ — CID 88868802

IUPAC1-methyl-3-[(4-propan-2-ylphenyl)methyl]imidazol-1-ium
SMILESCC(C)c1ccc(Cn2cc[n+](C)c2)cc1
InChIInChI=1S/C14H19N2/c1-12(2)14-6-4-13(5-7-14)10-16-9-8-15(3)11-16/h4-9,11-12H,10H2,1-3H3/q+1
InChIKeyDGIARSBSASQWTO-UHFFFAOYSA-N
MW215.32 g/mol
LogP2.48
Rot. Bonds3

About 1-methyl-3-[(4-propan-2-ylphenyl)methyl]imidazol-1-ium

1-methyl-3-[(4-propan-2-ylphenyl)methyl]imidazol-1-ium (PubChem CID 88868802) has the molecular formula C14H19N2+ and a molecular weight of 215.32 g/mol. Its IUPAC name is 1-methyl-3-[(4-propan-2-ylphenyl)methyl]imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-[(4-propan-2-ylphenyl)methyl]imidazol-1-ium
PubChem CID88868802
Molecular FormulaC14H19N2+
Molecular Weight215.32 g/mol
Exact Mass215.15
IUPAC Name1-methyl-3-[(4-propan-2-ylphenyl)methyl]imidazol-1-ium
SMILESCC(C)c1ccc(Cn2cc[n+](C)c2)cc1
InChIInChI=1S/C14H19N2/c1-12(2)14-6-4-13(5-7-14)10-16-9-8-15(3)11-16/h4-9,11-12H,10H2,1-3H3/q+1
InChIKeyDGIARSBSASQWTO-UHFFFAOYSA-N
XLogP2.48
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
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

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CID 2378
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4-(Imidazol-1-ylmethyl)benzonitrile
CID 1236449
3-(1H-Imidazol-1-ylmethyl)aniline
CID 6481821
1-Benzyl-3-methylimidazolium Chloride
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Efetozole
CID 208911
1-(biphenyl-4-ylmethyl)-1H-imidazole
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1-Benzyl-3-cetyl-2-methylimidazolium iodide
CID 10436839
1-(3,4-dihydronaphthalen-2-yl)-1H-imidazole
CID 3021558
1-(4-chlorobenzyl)-1H-imidazole
CID 2779191

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(4-propan-2-ylphenyl)methyl]imidazol-1-ium?
The IUPAC name of 1-methyl-3-[(4-propan-2-ylphenyl)methyl]imidazol-1-ium (CID 88868802) is 1-methyl-3-[(4-propan-2-ylphenyl)methyl]imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-[(4-propan-2-ylphenyl)methyl]imidazol-1-ium?
The canonical SMILES for 1-methyl-3-[(4-propan-2-ylphenyl)methyl]imidazol-1-ium is CC(C)c1ccc(Cn2cc[n+](C)c2)cc1.
What is the InChIKey of 1-methyl-3-[(4-propan-2-ylphenyl)methyl]imidazol-1-ium?
The InChIKey is DGIARSBSASQWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N2/c1-12(2)14-6-4-13(5-7-14)10-16-9-8-15(3)11-16/h4-9,11-12H,10H2,1-3H3/q+1.
What are the key properties of 1-methyl-3-[(4-propan-2-ylphenyl)methyl]imidazol-1-ium?
1-methyl-3-[(4-propan-2-ylphenyl)methyl]imidazol-1-ium has a molecular weight of 215.32 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-methyl-3-[(4-propan-2-ylphenyl)methyl]imidazol-1-ium is sourced from PubChem (CID 88868802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).