1-(4-bromophenyl)-2,6-dimethyl-4-(4-methylphenyl)pyridin-1-ium

C20H19BrN+ — CID 168892694

IUPAC1-(4-bromophenyl)-2,6-dimethyl-4-(4-methylphenyl)pyridin-1-ium
SMILESCc1ccc(-c2cc(C)[n+](-c3ccc(Br)cc3)c(C)c2)cc1
InChIInChI=1S/C20H19BrN/c1-14-4-6-17(7-5-14)18-12-15(2)22(16(3)13-18)20-10-8-19(21)9-11-20/h4-13H,1-3H3/q+1
InChIKeySOYOSUQETNYGNJ-UHFFFAOYSA-N
MW353.28 g/mol
LogP5.32
Rot. Bonds2

About 1-(4-bromophenyl)-2,6-dimethyl-4-(4-methylphenyl)pyridin-1-ium

1-(4-bromophenyl)-2,6-dimethyl-4-(4-methylphenyl)pyridin-1-ium (PubChem CID 168892694) has the molecular formula C20H19BrN+ and a molecular weight of 353.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2,6-dimethyl-4-(4-methylphenyl)pyridin-1-ium.

Molecular Properties

Compound Name1-(4-bromophenyl)-2,6-dimethyl-4-(4-methylphenyl)pyridin-1-ium
PubChem CID168892694
Molecular FormulaC20H19BrN+
Molecular Weight353.28 g/mol
Exact Mass352.07
IUPAC Name1-(4-bromophenyl)-2,6-dimethyl-4-(4-methylphenyl)pyridin-1-ium
SMILESCc1ccc(-c2cc(C)[n+](-c3ccc(Br)cc3)c(C)c2)cc1
InChIInChI=1S/C20H19BrN/c1-14-4-6-17(7-5-14)18-12-15(2)22(16(3)13-18)20-10-8-19(21)9-11-20/h4-13H,1-3H3/q+1
InChIKeySOYOSUQETNYGNJ-UHFFFAOYSA-N
XLogP5.32
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.28
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-(4-bromophenyl)-2,6-dimethyl-4-(4-methylphenyl)pyridin-1-ium?
The IUPAC name of 1-(4-bromophenyl)-2,6-dimethyl-4-(4-methylphenyl)pyridin-1-ium (CID 168892694) is 1-(4-bromophenyl)-2,6-dimethyl-4-(4-methylphenyl)pyridin-1-ium.
What is the SMILES notation for 1-(4-bromophenyl)-2,6-dimethyl-4-(4-methylphenyl)pyridin-1-ium?
The canonical SMILES for 1-(4-bromophenyl)-2,6-dimethyl-4-(4-methylphenyl)pyridin-1-ium is Cc1ccc(-c2cc(C)[n+](-c3ccc(Br)cc3)c(C)c2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2,6-dimethyl-4-(4-methylphenyl)pyridin-1-ium?
The InChIKey is SOYOSUQETNYGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN/c1-14-4-6-17(7-5-14)18-12-15(2)22(16(3)13-18)20-10-8-19(21)9-11-20/h4-13H,1-3H3/q+1.
What are the key properties of 1-(4-bromophenyl)-2,6-dimethyl-4-(4-methylphenyl)pyridin-1-ium?
1-(4-bromophenyl)-2,6-dimethyl-4-(4-methylphenyl)pyridin-1-ium has a molecular weight of 353.28 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2,6-dimethyl-4-(4-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 168892694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).