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

C31H32ClN2+ — CID 154594091

IUPAC4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(/C=C/c2cc(-c3ccc(Cl)cc3)cc(-c3ccc(C)cc3)[n+]2C)cc1
InChIInChI=1S/C31H32ClN2/c1-5-34(6-2)29-18-9-24(10-19-29)11-20-30-21-27(25-14-16-28(32)17-15-25)22-31(33(30)4)26-12-7-23(3)8-13-26/h7-22H,5-6H2,1-4H3/q+1
InChIKeyLEIMYGGKCGLGSG-UHFFFAOYSA-N
MW468.06 g/mol
LogP7.82
Rot. Bonds7

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

4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-diethylaniline (PubChem CID 154594091) has the molecular formula C31H32ClN2+ and a molecular weight of 468.06 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-diethylaniline.

Molecular Properties

Compound Name4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-diethylaniline
PubChem CID154594091
Molecular FormulaC31H32ClN2+
Molecular Weight468.06 g/mol
Exact Mass467.22
IUPAC Name4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(/C=C/c2cc(-c3ccc(Cl)cc3)cc(-c3ccc(C)cc3)[n+]2C)cc1
InChIInChI=1S/C31H32ClN2/c1-5-34(6-2)29-18-9-24(10-19-29)11-20-30-21-27(25-14-16-28(32)17-15-25)22-31(33(30)4)26-12-7-23(3)8-13-26/h7-22H,5-6H2,1-4H3/q+1
InChIKeyLEIMYGGKCGLGSG-UHFFFAOYSA-N
XLogP7.82
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.06
LogP ≤ 57.82
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': '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-diethylaniline?
The IUPAC name of 4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-diethylaniline (CID 154594091) is 4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-diethylaniline.
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-diethylaniline?
The canonical SMILES for 4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-diethylaniline is CCN(CC)c1ccc(/C=C/c2cc(-c3ccc(Cl)cc3)cc(-c3ccc(C)cc3)[n+]2C)cc1.
What is the InChIKey of 4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-diethylaniline?
The InChIKey is LEIMYGGKCGLGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN2/c1-5-34(6-2)29-18-9-24(10-19-29)11-20-30-21-27(25-14-16-28(32)17-15-25)22-31(33(30)4)26-12-7-23(3)8-13-26/h7-22H,5-6H2,1-4H3/q+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-diethylaniline?
4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-diethylaniline has a molecular weight of 468.06 g/mol, XLogP of 7.82, 7 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-diethylaniline is sourced from PubChem (CID 154594091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).