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

C21H25N2+ — CID 145310005

IUPAC1-(4-butan-2-ylphenyl)-3-[(4-methylphenyl)methyl]imidazol-3-ium
SMILESCCC(C)c1ccc(-n2cc[n+](Cc3ccc(C)cc3)c2)cc1
InChIInChI=1S/C21H25N2/c1-4-18(3)20-9-11-21(12-10-20)23-14-13-22(16-23)15-19-7-5-17(2)6-8-19/h5-14,16,18H,4,15H2,1-3H3/q+1
InChIKeyIKSDHTCKWVUXCA-UHFFFAOYSA-N
MW305.45 g/mol
LogP4.64
Rot. Bonds5

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

1-(4-butan-2-ylphenyl)-3-[(4-methylphenyl)methyl]imidazol-3-ium (PubChem CID 145310005) has the molecular formula C21H25N2+ and a molecular weight of 305.45 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-3-[(4-methylphenyl)methyl]imidazol-3-ium.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-3-[(4-methylphenyl)methyl]imidazol-3-ium
PubChem CID145310005
Molecular FormulaC21H25N2+
Molecular Weight305.45 g/mol
Exact Mass305.20
IUPAC Name1-(4-butan-2-ylphenyl)-3-[(4-methylphenyl)methyl]imidazol-3-ium
SMILESCCC(C)c1ccc(-n2cc[n+](Cc3ccc(C)cc3)c2)cc1
InChIInChI=1S/C21H25N2/c1-4-18(3)20-9-11-21(12-10-20)23-14-13-22(16-23)15-19-7-5-17(2)6-8-19/h5-14,16,18H,4,15H2,1-3H3/q+1
InChIKeyIKSDHTCKWVUXCA-UHFFFAOYSA-N
XLogP4.64
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 54.64
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-[[4-(3-benzylimidazol-3-ium-1-yl)phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole
CID 102114467
1-heptyl-3-(4-methylphenyl)imidazol-1-ium
CID 139253073
4-[(4-butan-2-ylphenyl)methyl]-1-methyl-1,2,4-triazol-4-ium
CID 58798045
1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium dibromide
CID 46184869
1-butan-2-yl-4-methylbenzene;molecular hydrogen;propane
CID 144517328
1-benzyl-3-(4-fluorophenyl)imidazol-1-ium chloride
CID 172863618
2-[4-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]phenyl]-6-[4-(3-methylimidazol-3-ium-1-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 121443561
4-[(4-butan-2-ylpyridin-1-ium-1-yl)methyl]benzene-1,2-diol
CID 134553375
1-butan-2-yl-4-methylbenzene;formaldehyde;heptane
CID 142152659
1-methyl-3-(4-methylphenyl)imidazol-1-ium iodide
CID 88851206
1-butan-2-yl-4-(2-chloroethyl)benzene
CID 82255556
1-(3,5-dimethylphenyl)-3-ethylimidazol-3-ium bromide
CID 159032130

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-3-[(4-methylphenyl)methyl]imidazol-3-ium?
The IUPAC name of 1-(4-butan-2-ylphenyl)-3-[(4-methylphenyl)methyl]imidazol-3-ium (CID 145310005) is 1-(4-butan-2-ylphenyl)-3-[(4-methylphenyl)methyl]imidazol-3-ium.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-3-[(4-methylphenyl)methyl]imidazol-3-ium?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-3-[(4-methylphenyl)methyl]imidazol-3-ium is CCC(C)c1ccc(-n2cc[n+](Cc3ccc(C)cc3)c2)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-3-[(4-methylphenyl)methyl]imidazol-3-ium?
The InChIKey is IKSDHTCKWVUXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N2/c1-4-18(3)20-9-11-21(12-10-20)23-14-13-22(16-23)15-19-7-5-17(2)6-8-19/h5-14,16,18H,4,15H2,1-3H3/q+1.
What are the key properties of 1-(4-butan-2-ylphenyl)-3-[(4-methylphenyl)methyl]imidazol-3-ium?
1-(4-butan-2-ylphenyl)-3-[(4-methylphenyl)methyl]imidazol-3-ium has a molecular weight of 305.45 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-3-[(4-methylphenyl)methyl]imidazol-3-ium is sourced from PubChem (CID 145310005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).