3-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium bromide

C26H41BrN3+ — CID 11525775

IUPAC3-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium bromide
SMILESCCN(CC)c1ccc(/C=C/c2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1.[Br-]
InChIInChI=1S/C26H41N3.BrH/c1-6-28(7-2)26-16-14-24(15-17-26)12-13-25-18-21-27(22-19-25)20-11-23-29(8-3,9-4)10-5;/h12-19,21-22H,6-11,20,23H2,1-5H3;1H/q+2;/p-1
InChIKeyXRVKYEWBJQVHFG-UHFFFAOYSA-M
MW475.54 g/mol
LogP2.26
Rot. Bonds12

About 3-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium bromide

3-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium bromide (PubChem CID 11525775) has the molecular formula C26H41BrN3+ and a molecular weight of 475.54 g/mol. Its IUPAC name is 3-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium bromide.

Molecular Properties

Compound Name3-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium bromide
PubChem CID11525775
Molecular FormulaC26H41BrN3+
Molecular Weight475.54 g/mol
Exact Mass474.25
IUPAC Name3-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium bromide
SMILESCCN(CC)c1ccc(/C=C/c2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1.[Br-]
InChIInChI=1S/C26H41N3.BrH/c1-6-28(7-2)26-16-14-24(15-17-26)12-13-25-18-21-27(22-19-25)20-11-23-29(8-3,9-4)10-5;/h12-19,21-22H,6-11,20,23H2,1-5H3;1H/q+2;/p-1
InChIKeyXRVKYEWBJQVHFG-UHFFFAOYSA-M
XLogP2.26
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 52.26
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(1E,3E,5E)-6-[4-(diethylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium
CID 6508729
3-[4-[(1E,3E,5E)-6-[4-(diethylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium diiodide
CID 172946442
carbanide;4-[(E)-2-[1-[6-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline
CID 158421229
4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 122579493
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
3-[4-[(1E,3E,5E)-6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium
CID 25195392
N,N-diethyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 67809410
N,N-diethyl-4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 67809416
4-[2-[1-[2-[2-[4-[2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline
CID 75984107
3-[4-[(E)-2-[5-[5-(diethylamino)thiophen-2-yl]thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide
CID 157341334
3-[4-[(E)-2-[5-(dibutylamino)thiophen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium dibromide
CID 159792073

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium bromide?
The IUPAC name of 3-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium bromide (CID 11525775) is 3-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium bromide.
What is the SMILES notation for 3-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium bromide?
The canonical SMILES for 3-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium bromide is CCN(CC)c1ccc(/C=C/c2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1.[Br-].
What is the InChIKey of 3-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium bromide?
The InChIKey is XRVKYEWBJQVHFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H41N3.BrH/c1-6-28(7-2)26-16-14-24(15-17-26)12-13-25-18-21-27(22-19-25)20-11-23-29(8-3,9-4)10-5;/h12-19,21-22H,6-11,20,23H2,1-5H3;1H/q+2;/p-1.
What are the key properties of 3-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium bromide?
3-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium bromide has a molecular weight of 475.54 g/mol, XLogP of 2.26, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium bromide is sourced from PubChem (CID 11525775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).