4-[2-[1-(6-bromohexyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline

C21H28BrN2+ — CID 69329119

IUPAC4-[2-[1-(6-bromohexyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C=Cc2cccc[n+]2CCCCCCBr)cc1
InChIInChI=1S/C21H28BrN2/c1-23(2)20-13-10-19(11-14-20)12-15-21-9-5-8-18-24(21)17-7-4-3-6-16-22/h5,8-15,18H,3-4,6-7,16-17H2,1-2H3/q+1
InChIKeyQFWZQEINYUZTOM-UHFFFAOYSA-N
MW388.37 g/mol
LogP5.17
Rot. Bonds9

About 4-[2-[1-(6-bromohexyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline

4-[2-[1-(6-bromohexyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline (PubChem CID 69329119) has the molecular formula C21H28BrN2+ and a molecular weight of 388.37 g/mol. Its IUPAC name is 4-[2-[1-(6-bromohexyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-[1-(6-bromohexyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
PubChem CID69329119
Molecular FormulaC21H28BrN2+
Molecular Weight388.37 g/mol
Exact Mass387.14
IUPAC Name4-[2-[1-(6-bromohexyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C=Cc2cccc[n+]2CCCCCCBr)cc1
InChIInChI=1S/C21H28BrN2/c1-23(2)20-13-10-19(11-14-20)12-15-21-9-5-8-18-24(21)17-7-4-3-6-16-22/h5,8-15,18H,3-4,6-7,16-17H2,1-2H3/q+1
InChIKeyQFWZQEINYUZTOM-UHFFFAOYSA-N
XLogP5.17
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.37
LogP ≤ 55.17
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-[2-[1-(6-bromohexyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-[1-(6-bromohexyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline (CID 69329119) is 4-[2-[1-(6-bromohexyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-[1-(6-bromohexyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-[1-(6-bromohexyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(C=Cc2cccc[n+]2CCCCCCBr)cc1.
What is the InChIKey of 4-[2-[1-(6-bromohexyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline?
The InChIKey is QFWZQEINYUZTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN2/c1-23(2)20-13-10-19(11-14-20)12-15-21-9-5-8-18-24(21)17-7-4-3-6-16-22/h5,8-15,18H,3-4,6-7,16-17H2,1-2H3/q+1.
What are the key properties of 4-[2-[1-(6-bromohexyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline?
4-[2-[1-(6-bromohexyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline has a molecular weight of 388.37 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(6-bromohexyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 69329119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).