4-[(E)-2-[4-(4-bromophenyl)-6-(4-methylphenyl)-1-propylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline

C31H32BrN2+ — CID 154594174

IUPAC4-[(E)-2-[4-(4-bromophenyl)-6-(4-methylphenyl)-1-propylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
SMILESCCC[n+]1c(/C=C/c2ccc(N(C)C)cc2)cc(-c2ccc(Br)cc2)cc1-c1ccc(C)cc1
InChIInChI=1S/C31H32BrN2/c1-5-20-34-30(19-10-24-8-17-29(18-9-24)33(3)4)21-27(25-13-15-28(32)16-14-25)22-31(34)26-11-6-23(2)7-12-26/h6-19,21-22H,5,20H2,1-4H3/q+1
InChIKeyIRBWSZXDDGNSBY-UHFFFAOYSA-N
MW512.52 g/mol
LogP8.03
Rot. Bonds7

About 4-[(E)-2-[4-(4-bromophenyl)-6-(4-methylphenyl)-1-propylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline

4-[(E)-2-[4-(4-bromophenyl)-6-(4-methylphenyl)-1-propylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline (PubChem CID 154594174) has the molecular formula C31H32BrN2+ and a molecular weight of 512.52 g/mol. Its IUPAC name is 4-[(E)-2-[4-(4-bromophenyl)-6-(4-methylphenyl)-1-propylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-[4-(4-bromophenyl)-6-(4-methylphenyl)-1-propylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
PubChem CID154594174
Molecular FormulaC31H32BrN2+
Molecular Weight512.52 g/mol
Exact Mass511.17
IUPAC Name4-[(E)-2-[4-(4-bromophenyl)-6-(4-methylphenyl)-1-propylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
SMILESCCC[n+]1c(/C=C/c2ccc(N(C)C)cc2)cc(-c2ccc(Br)cc2)cc1-c1ccc(C)cc1
InChIInChI=1S/C31H32BrN2/c1-5-20-34-30(19-10-24-8-17-29(18-9-24)33(3)4)21-27(25-13-15-28(32)16-14-25)22-31(34)26-11-6-23(2)7-12-26/h6-19,21-22H,5,20H2,1-4H3/q+1
InChIKeyIRBWSZXDDGNSBY-UHFFFAOYSA-N
XLogP8.03
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.52
LogP ≤ 58.03
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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Related Compounds

4-[(E)-2-[4-(4-bromophenyl)-6-(4-methylphenyl)-1-propylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide
CID 154594173
4-[(E)-2-[4,6-bis(4-bromophenyl)-1-phenylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 154594161
4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline iodide
CID 154594200
2,4-bis(4-bromophenyl)-1-(2-methylpropyl)-6-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium
CID 154594113
[2-bromo-5-[2-(4-bromophenyl)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-4-yl]-3-methoxyphenyl]methanol
CID 154594234
4-[(E)-2-[6-(3-bromophenyl)-4-(4-bromophenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-diethylaniline iodide
CID 154594280
4-[(E)-2-[4-(4-chlorophenyl)-1-methyl-6-(4-methylphenyl)pyridin-1-ium-2-yl]ethenyl]-N,N-diethylaniline
CID 154594091
4-[(E)-2-(1-ethyl-5-methylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 24747991
4-[2-[6-[2-[4-(dimethylamino)phenyl]ethenyl]-1-hexyl-5-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 123975977
4-methyl-N,N-bis[4-[2-[4-(4-methylphenyl)phenyl]ethenyl]phenyl]aniline
CID 59805421
2-methyl-4,6-bis(4-methylphenyl)-1-propylpyridin-1-ium perchlorate
CID 44888108
4-[(E)-2-[3-bromo-5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 10895598

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-(4-bromophenyl)-6-(4-methylphenyl)-1-propylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-[4-(4-bromophenyl)-6-(4-methylphenyl)-1-propylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline (CID 154594174) is 4-[(E)-2-[4-(4-bromophenyl)-6-(4-methylphenyl)-1-propylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-[4-(4-bromophenyl)-6-(4-methylphenyl)-1-propylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-[4-(4-bromophenyl)-6-(4-methylphenyl)-1-propylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline is CCC[n+]1c(/C=C/c2ccc(N(C)C)cc2)cc(-c2ccc(Br)cc2)cc1-c1ccc(C)cc1.
What is the InChIKey of 4-[(E)-2-[4-(4-bromophenyl)-6-(4-methylphenyl)-1-propylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline?
The InChIKey is IRBWSZXDDGNSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrN2/c1-5-20-34-30(19-10-24-8-17-29(18-9-24)33(3)4)21-27(25-13-15-28(32)16-14-25)22-31(34)26-11-6-23(2)7-12-26/h6-19,21-22H,5,20H2,1-4H3/q+1.
What are the key properties of 4-[(E)-2-[4-(4-bromophenyl)-6-(4-methylphenyl)-1-propylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline?
4-[(E)-2-[4-(4-bromophenyl)-6-(4-methylphenyl)-1-propylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline has a molecular weight of 512.52 g/mol, XLogP of 8.03, 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-bromophenyl)-6-(4-methylphenyl)-1-propylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 154594174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).