4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide

C29H28ClIN2 — CID 154594200

IUPAC4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide
SMILESCc1ccc(-c2cc(-c3ccc(Cl)cc3)cc(/C=C/c3ccc(N(C)C)cc3)[n+]2C)cc1.[I-]
InChIInChI=1S/C29H28ClN2.HI/c1-21-5-10-24(11-6-21)29-20-25(23-12-14-26(30)15-13-23)19-28(32(29)4)18-9-22-7-16-27(17-8-22)31(2)3;/h5-20H,1-4H3;1H/q+1;/p-1
InChIKeyJLLKQSSKZSGTCY-UHFFFAOYSA-M
MW566.91 g/mol
LogP4.05
Rot. Bonds5

About 4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide

4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide (PubChem CID 154594200) has the molecular formula C29H28ClIN2 and a molecular weight of 566.91 g/mol. Its IUPAC name is 4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide.

Molecular Properties

Compound Name4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide
PubChem CID154594200
Molecular FormulaC29H28ClIN2
Molecular Weight566.91 g/mol
Exact Mass566.10
IUPAC Name4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide
SMILESCc1ccc(-c2cc(-c3ccc(Cl)cc3)cc(/C=C/c3ccc(N(C)C)cc3)[n+]2C)cc1.[I-]
InChIInChI=1S/C29H28ClN2.HI/c1-21-5-10-24(11-6-21)29-20-25(23-12-14-26(30)15-13-23)19-28(32(29)4)18-9-22-7-16-27(17-8-22)31(2)3;/h5-20H,1-4H3;1H/q+1;/p-1
InChIKeyJLLKQSSKZSGTCY-UHFFFAOYSA-M
XLogP4.05
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.91
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide?
The IUPAC name of 4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide (CID 154594200) is 4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide.
What is the SMILES notation for 4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide?
The canonical SMILES for 4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide is Cc1ccc(-c2cc(-c3ccc(Cl)cc3)cc(/C=C/c3ccc(N(C)C)cc3)[n+]2C)cc1.[I-].
What is the InChIKey of 4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide?
The InChIKey is JLLKQSSKZSGTCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H28ClN2.HI/c1-21-5-10-24(11-6-21)29-20-25(23-12-14-26(30)15-13-23)19-28(32(29)4)18-9-22-7-16-27(17-8-22)31(2)3;/h5-20H,1-4H3;1H/q+1;/p-1.
What are the key properties of 4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide?
4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide has a molecular weight of 566.91 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide is sourced from PubChem (CID 154594200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).