3-[4-[2-(4-bromophenyl)-1,6-dimethylpyridin-1-ium-4-yl]-N-methylanilino]propanenitrile iodide

C23H23BrIN3 — CID 158762719

IUPAC3-[4-[2-(4-bromophenyl)-1,6-dimethylpyridin-1-ium-4-yl]-N-methylanilino]propanenitrile iodide
SMILESCc1cc(-c2ccc(N(C)CCC#N)cc2)cc(-c2ccc(Br)cc2)[n+]1C.[I-]
InChIInChI=1S/C23H23BrN3.HI/c1-17-15-20(16-23(27(17)3)19-5-9-21(24)10-6-19)18-7-11-22(12-8-18)26(2)14-4-13-25;/h5-12,15-16H,4,14H2,1-3H3;1H/q+1;/p-1
InChIKeyPQTDURGBDFPVDM-UHFFFAOYSA-M
MW548.27 g/mol
LogP2.27
Rot. Bonds5

About 3-[4-[2-(4-bromophenyl)-1,6-dimethylpyridin-1-ium-4-yl]-N-methylanilino]propanenitrile iodide

3-[4-[2-(4-bromophenyl)-1,6-dimethylpyridin-1-ium-4-yl]-N-methylanilino]propanenitrile iodide (PubChem CID 158762719) has the molecular formula C23H23BrIN3 and a molecular weight of 548.27 g/mol. Its IUPAC name is 3-[4-[2-(4-bromophenyl)-1,6-dimethylpyridin-1-ium-4-yl]-N-methylanilino]propanenitrile iodide.

Molecular Properties

Compound Name3-[4-[2-(4-bromophenyl)-1,6-dimethylpyridin-1-ium-4-yl]-N-methylanilino]propanenitrile iodide
PubChem CID158762719
Molecular FormulaC23H23BrIN3
Molecular Weight548.27 g/mol
Exact Mass547.01
IUPAC Name3-[4-[2-(4-bromophenyl)-1,6-dimethylpyridin-1-ium-4-yl]-N-methylanilino]propanenitrile iodide
SMILESCc1cc(-c2ccc(N(C)CCC#N)cc2)cc(-c2ccc(Br)cc2)[n+]1C.[I-]
InChIInChI=1S/C23H23BrN3.HI/c1-17-15-20(16-23(27(17)3)19-5-9-21(24)10-6-19)18-7-11-22(12-8-18)26(2)14-4-13-25;/h5-12,15-16H,4,14H2,1-3H3;1H/q+1;/p-1
InChIKeyPQTDURGBDFPVDM-UHFFFAOYSA-M
XLogP2.27
TPSA30.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.27
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-bromophenyl)-1,6-dimethylpyridin-1-ium-4-yl]-N-methylanilino]propanenitrile iodide?
The IUPAC name of 3-[4-[2-(4-bromophenyl)-1,6-dimethylpyridin-1-ium-4-yl]-N-methylanilino]propanenitrile iodide (CID 158762719) is 3-[4-[2-(4-bromophenyl)-1,6-dimethylpyridin-1-ium-4-yl]-N-methylanilino]propanenitrile iodide.
What is the SMILES notation for 3-[4-[2-(4-bromophenyl)-1,6-dimethylpyridin-1-ium-4-yl]-N-methylanilino]propanenitrile iodide?
The canonical SMILES for 3-[4-[2-(4-bromophenyl)-1,6-dimethylpyridin-1-ium-4-yl]-N-methylanilino]propanenitrile iodide is Cc1cc(-c2ccc(N(C)CCC#N)cc2)cc(-c2ccc(Br)cc2)[n+]1C.[I-].
What is the InChIKey of 3-[4-[2-(4-bromophenyl)-1,6-dimethylpyridin-1-ium-4-yl]-N-methylanilino]propanenitrile iodide?
The InChIKey is PQTDURGBDFPVDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23BrN3.HI/c1-17-15-20(16-23(27(17)3)19-5-9-21(24)10-6-19)18-7-11-22(12-8-18)26(2)14-4-13-25;/h5-12,15-16H,4,14H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-[4-[2-(4-bromophenyl)-1,6-dimethylpyridin-1-ium-4-yl]-N-methylanilino]propanenitrile iodide?
3-[4-[2-(4-bromophenyl)-1,6-dimethylpyridin-1-ium-4-yl]-N-methylanilino]propanenitrile iodide has a molecular weight of 548.27 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-bromophenyl)-1,6-dimethylpyridin-1-ium-4-yl]-N-methylanilino]propanenitrile iodide is sourced from PubChem (CID 158762719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).