2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1,4-dimethylpyridin-1-ium

C19H24N3+ — CID 123481215

IUPAC2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1,4-dimethylpyridin-1-ium
SMILESCc1cc[n+](C)c(-c2cccc(N3C=CN(C)[C@@H]3C)c2C)c1
InChIInChI=1S/C19H24N3/c1-14-9-10-21(5)19(13-14)17-7-6-8-18(15(17)2)22-12-11-20(4)16(22)3/h6-13,16H,1-5H3/q+1/t16-/m0/s1
InChIKeyFMNYXONXJFPHOF-INIZCTEOSA-N
MW294.42 g/mol
LogP3.36
Rot. Bonds2

About 2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1,4-dimethylpyridin-1-ium

2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1,4-dimethylpyridin-1-ium (PubChem CID 123481215) has the molecular formula C19H24N3+ and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1,4-dimethylpyridin-1-ium.

Molecular Properties

Compound Name2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1,4-dimethylpyridin-1-ium
PubChem CID123481215
Molecular FormulaC19H24N3+
Molecular Weight294.42 g/mol
Exact Mass294.20
IUPAC Name2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1,4-dimethylpyridin-1-ium
SMILESCc1cc[n+](C)c(-c2cccc(N3C=CN(C)[C@@H]3C)c2C)c1
InChIInChI=1S/C19H24N3/c1-14-9-10-21(5)19(13-14)17-7-6-8-18(15(17)2)22-12-11-20(4)16(22)3/h6-13,16H,1-5H3/q+1/t16-/m0/s1
InChIKeyFMNYXONXJFPHOF-INIZCTEOSA-N
XLogP3.36
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.36
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1,4-dimethylpyridin-1-ium?
The IUPAC name of 2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1,4-dimethylpyridin-1-ium (CID 123481215) is 2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1,4-dimethylpyridin-1-ium.
What is the SMILES notation for 2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1,4-dimethylpyridin-1-ium?
The canonical SMILES for 2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1,4-dimethylpyridin-1-ium is Cc1cc[n+](C)c(-c2cccc(N3C=CN(C)[C@@H]3C)c2C)c1.
What is the InChIKey of 2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1,4-dimethylpyridin-1-ium?
The InChIKey is FMNYXONXJFPHOF-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24N3/c1-14-9-10-21(5)19(13-14)17-7-6-8-18(15(17)2)22-12-11-20(4)16(22)3/h6-13,16H,1-5H3/q+1/t16-/m0/s1.
What are the key properties of 2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1,4-dimethylpyridin-1-ium?
2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1,4-dimethylpyridin-1-ium has a molecular weight of 294.42 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1,4-dimethylpyridin-1-ium is sourced from PubChem (CID 123481215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).