1-(1H-imidazol-2-yl)-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate

C16H16ClN3O4 — CID 10970149

IUPAC1-(1H-imidazol-2-yl)-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1-c1ncc[nH]1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H16N3.ClHO4/c1-12-10-15(14-6-4-3-5-7-14)11-13(2)19(12)16-17-8-9-18-16;2-1(3,4)5/h3-11H,1-2H3,(H,17,18);(H,2,3,4,5)/q+1;/p-1
InChIKeyGEKFQXOJVNEOBI-UHFFFAOYSA-M
MW349.77 g/mol
LogP-1.79
Rot. Bonds2

About 1-(1H-imidazol-2-yl)-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate

1-(1H-imidazol-2-yl)-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate (PubChem CID 10970149) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is 1-(1H-imidazol-2-yl)-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate.

Molecular Properties

Compound Name1-(1H-imidazol-2-yl)-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate
PubChem CID10970149
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Name1-(1H-imidazol-2-yl)-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1-c1ncc[nH]1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H16N3.ClHO4/c1-12-10-15(14-6-4-3-5-7-14)11-13(2)19(12)16-17-8-9-18-16;2-1(3,4)5/h3-11H,1-2H3,(H,17,18);(H,2,3,4,5)/q+1;/p-1
InChIKeyGEKFQXOJVNEOBI-UHFFFAOYSA-M
XLogP-1.79
TPSA124.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 5-1.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(1H-imidazol-2-yl)-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate?
The IUPAC name of 1-(1H-imidazol-2-yl)-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate (CID 10970149) is 1-(1H-imidazol-2-yl)-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate.
What is the SMILES notation for 1-(1H-imidazol-2-yl)-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate?
The canonical SMILES for 1-(1H-imidazol-2-yl)-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate is Cc1cc(-c2ccccc2)cc(C)[n+]1-c1ncc[nH]1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-(1H-imidazol-2-yl)-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate?
The InChIKey is GEKFQXOJVNEOBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16N3.ClHO4/c1-12-10-15(14-6-4-3-5-7-14)11-13(2)19(12)16-17-8-9-18-16;2-1(3,4)5/h3-11H,1-2H3,(H,17,18);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-(1H-imidazol-2-yl)-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate?
1-(1H-imidazol-2-yl)-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate has a molecular weight of 349.77 g/mol, XLogP of -1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-2-yl)-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate is sourced from PubChem (CID 10970149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).