4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide

C27H41BrN2 — CID 15250423

IUPAC4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
SMILESCCCCCCCCCCCC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1.[Br-]
InChIInChI=1S/C27H41N2.BrH/c1-4-5-6-7-8-9-10-11-12-13-22-29-23-20-26(21-24-29)15-14-25-16-18-27(19-17-25)28(2)3;/h14-21,23-24H,4-13,22H2,1-3H3;1H/q+1;/p-1
InChIKeyJFLCKNJNJKJAFQ-UHFFFAOYSA-M
MW473.54 g/mol
LogP4.14
Rot. Bonds14

About 4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide

4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide (PubChem CID 15250423) has the molecular formula C27H41BrN2 and a molecular weight of 473.54 g/mol. Its IUPAC name is 4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide.

Molecular Properties

Compound Name4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
PubChem CID15250423
Molecular FormulaC27H41BrN2
Molecular Weight473.54 g/mol
Exact Mass472.25
IUPAC Name4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
SMILESCCCCCCCCCCCC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1.[Br-]
InChIInChI=1S/C27H41N2.BrH/c1-4-5-6-7-8-9-10-11-12-13-22-29-23-20-26(21-24-29)15-14-25-16-18-27(19-17-25)28(2)3;/h14-21,23-24H,4-13,22H2,1-3H3;1H/q+1;/p-1
InChIKeyJFLCKNJNJKJAFQ-UHFFFAOYSA-M
XLogP4.14
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 54.14
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 4166459
N,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline
CID 177488015
N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline
CID 76565847
bis(N,N-diethyl-4-[2-(1-hexylpyridin-1-ium-4-yl)ethenyl]aniline);dibromide;hydrate
CID 70455978
4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 177391959
N-methyl-4-[2-[1-[5-[4-[2-[4-[methyl(octadecyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]ethenyl]-N-octadecylaniline
CID 91006183
N,N-diethyl-4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 67809416
N,N-diethyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 67809410
N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 19067595
4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide
CID 160525428
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 86156832
1-decyl-N,N-dimethylpyridin-1-ium-4-amine iodide
CID 71323910

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide?
The IUPAC name of 4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide (CID 15250423) is 4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide.
What is the SMILES notation for 4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide?
The canonical SMILES for 4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide is CCCCCCCCCCCC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1.[Br-].
What is the InChIKey of 4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide?
The InChIKey is JFLCKNJNJKJAFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H41N2.BrH/c1-4-5-6-7-8-9-10-11-12-13-22-29-23-20-26(21-24-29)15-14-25-16-18-27(19-17-25)28(2)3;/h14-21,23-24H,4-13,22H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide?
4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide has a molecular weight of 473.54 g/mol, XLogP of 4.14, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide is sourced from PubChem (CID 15250423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).