1-[2,5-dimethyl-3-[(2R)-2-methyl-3-propan-2-yl-2H-imidazol-1-yl]phenyl]-2-methylpyridin-1-ium

C21H28N3+ — CID 162226629

IUPAC1-[2,5-dimethyl-3-[(2R)-2-methyl-3-propan-2-yl-2H-imidazol-1-yl]phenyl]-2-methylpyridin-1-ium
SMILESCc1cc(N2C=CN(C(C)C)[C@H]2C)c(C)c(-[n+]2ccccc2C)c1
InChIInChI=1S/C21H28N3/c1-15(2)22-11-12-24(19(22)6)21-14-16(3)13-20(18(21)5)23-10-8-7-9-17(23)4/h7-15,19H,1-6H3/q+1/t19-/m1/s1
InChIKeyQUEQJYAPGZERKV-LJQANCHMSA-N
MW322.48 g/mol
LogP4.24
Rot. Bonds3

About 1-[2,5-dimethyl-3-[(2R)-2-methyl-3-propan-2-yl-2H-imidazol-1-yl]phenyl]-2-methylpyridin-1-ium

1-[2,5-dimethyl-3-[(2R)-2-methyl-3-propan-2-yl-2H-imidazol-1-yl]phenyl]-2-methylpyridin-1-ium (PubChem CID 162226629) has the molecular formula C21H28N3+ and a molecular weight of 322.48 g/mol. Its IUPAC name is 1-[2,5-dimethyl-3-[(2R)-2-methyl-3-propan-2-yl-2H-imidazol-1-yl]phenyl]-2-methylpyridin-1-ium.

Molecular Properties

Compound Name1-[2,5-dimethyl-3-[(2R)-2-methyl-3-propan-2-yl-2H-imidazol-1-yl]phenyl]-2-methylpyridin-1-ium
PubChem CID162226629
Molecular FormulaC21H28N3+
Molecular Weight322.48 g/mol
Exact Mass322.23
IUPAC Name1-[2,5-dimethyl-3-[(2R)-2-methyl-3-propan-2-yl-2H-imidazol-1-yl]phenyl]-2-methylpyridin-1-ium
SMILESCc1cc(N2C=CN(C(C)C)[C@H]2C)c(C)c(-[n+]2ccccc2C)c1
InChIInChI=1S/C21H28N3/c1-15(2)22-11-12-24(19(22)6)21-14-16(3)13-20(18(21)5)23-10-8-7-9-17(23)4/h7-15,19H,1-6H3/q+1/t19-/m1/s1
InChIKeyQUEQJYAPGZERKV-LJQANCHMSA-N
XLogP4.24
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-methyl-3-propan-2-yl-2H-benzimidazole
CID 157103761
(2R)-1-cyclopentyl-3-[3-[(2S)-3-cyclopentyl-2-methyl-2H-imidazol-1-yl]-2-methylphenyl]-2-methyl-2H-imidazole;(2S)-1-[3-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-2,4-dimethylphenyl]-2,3-dimethyl-2H-imidazole;(2S)-1-[3-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-2,5-dimethylphenyl]-2,3-dimethyl-2H-imidazole;(2R)-1-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-2,3-dimethyl-2H-imidazole;(2R)-2-methyl-1-[2-methyl-3-[(2S)-2-methyl-3-propan-2-yl-2H-imidazol-1-yl]phenyl]-3-propan-2-yl-2H-imidazole
CID 161047006
1-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-2-methylpyridin-1-ium
CID 159365880
2-methyl-1-(2-methylphenyl)azecin-1-ium
CID 170930451
(2R)-2-methyl-1-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-yl-2H-benzimidazole
CID 170395604
1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]indazole
CID 170396514
(2S)-1-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole
CID 118409999
(2R)-3-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1,2,4-trimethyl-2H-imidazole;(2S)-1,2-dimethyl-3-[2-methyl-3-[(2R)-2-methyl-3-phenyl-2H-imidazol-1-yl]phenyl]-2H-imidazole;(2R)-1,2-dimethyl-3-[2-methyl-3-[(2S)-2-methyl-3-propan-2-yl-2H-imidazol-1-yl]phenyl]-2H-imidazole;(2R)-1,2,4,5-tetramethyl-3-[2-methyl-3-[(2S)-2,3,4,5-tetramethyl-2H-imidazol-1-yl]phenyl]-2H-imidazole;(2R)-2,3,4-trimethyl-1-[2-methyl-3-[(2S)-2,3,4-trimethyl-2H-imidazol-1-yl]phenyl]-2H-imidazole
CID 158996415
4-methyl-3-(2-methylpyrazol-3-yl)-5-(2-methylpyridin-1-ium-1-yl)benzonitrile
CID 170396727
2-[2,5-dimethyl-3-(2-methylpyrimidin-1-ium-1-yl)phenyl]-1-methylindazol-1-ium
CID 158685186
(2R)-1-hydroxy-2-methyl-3-(2-methylphenyl)-2H-imidazole
CID 138656618
cyclobutane;2-methyl-1,3-di(propan-2-yl)-2H-benzo[f]benzimidazole
CID 161395735

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-3-[(2R)-2-methyl-3-propan-2-yl-2H-imidazol-1-yl]phenyl]-2-methylpyridin-1-ium?
The IUPAC name of 1-[2,5-dimethyl-3-[(2R)-2-methyl-3-propan-2-yl-2H-imidazol-1-yl]phenyl]-2-methylpyridin-1-ium (CID 162226629) is 1-[2,5-dimethyl-3-[(2R)-2-methyl-3-propan-2-yl-2H-imidazol-1-yl]phenyl]-2-methylpyridin-1-ium.
What is the SMILES notation for 1-[2,5-dimethyl-3-[(2R)-2-methyl-3-propan-2-yl-2H-imidazol-1-yl]phenyl]-2-methylpyridin-1-ium?
The canonical SMILES for 1-[2,5-dimethyl-3-[(2R)-2-methyl-3-propan-2-yl-2H-imidazol-1-yl]phenyl]-2-methylpyridin-1-ium is Cc1cc(N2C=CN(C(C)C)[C@H]2C)c(C)c(-[n+]2ccccc2C)c1.
What is the InChIKey of 1-[2,5-dimethyl-3-[(2R)-2-methyl-3-propan-2-yl-2H-imidazol-1-yl]phenyl]-2-methylpyridin-1-ium?
The InChIKey is QUEQJYAPGZERKV-LJQANCHMSA-N. The full InChI is InChI=1S/C21H28N3/c1-15(2)22-11-12-24(19(22)6)21-14-16(3)13-20(18(21)5)23-10-8-7-9-17(23)4/h7-15,19H,1-6H3/q+1/t19-/m1/s1.
What are the key properties of 1-[2,5-dimethyl-3-[(2R)-2-methyl-3-propan-2-yl-2H-imidazol-1-yl]phenyl]-2-methylpyridin-1-ium?
1-[2,5-dimethyl-3-[(2R)-2-methyl-3-propan-2-yl-2H-imidazol-1-yl]phenyl]-2-methylpyridin-1-ium has a molecular weight of 322.48 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-3-[(2R)-2-methyl-3-propan-2-yl-2H-imidazol-1-yl]phenyl]-2-methylpyridin-1-ium is sourced from PubChem (CID 162226629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).