1-dodecyl-2-ethenylpyridin-1-ium;trihydrobromide

C19H35Br3N+ — CID 174628821

IUPAC1-dodecyl-2-ethenylpyridin-1-ium;trihydrobromide
SMILESBr.Br.Br.C=Cc1cccc[n+]1CCCCCCCCCCCC
InChIInChI=1S/C19H32N.3BrH/c1-3-5-6-7-8-9-10-11-12-14-17-20-18-15-13-16-19(20)4-2;;;/h4,13,15-16,18H,2-3,5-12,14,17H2,1H3;3*1H/q+1;;;
InChIKeyZEBYPFHALYAGLQ-UHFFFAOYSA-N
MW517.21 g/mol
LogP7.27
Rot. Bonds12

About 1-dodecyl-2-ethenylpyridin-1-ium;trihydrobromide

1-dodecyl-2-ethenylpyridin-1-ium;trihydrobromide (PubChem CID 174628821) has the molecular formula C19H35Br3N+ and a molecular weight of 517.21 g/mol. Its IUPAC name is 1-dodecyl-2-ethenylpyridin-1-ium;trihydrobromide.

Molecular Properties

Compound Name1-dodecyl-2-ethenylpyridin-1-ium;trihydrobromide
PubChem CID174628821
Molecular FormulaC19H35Br3N+
Molecular Weight517.21 g/mol
Exact Mass514.03
IUPAC Name1-dodecyl-2-ethenylpyridin-1-ium;trihydrobromide
SMILESBr.Br.Br.C=Cc1cccc[n+]1CCCCCCCCCCCC
InChIInChI=1S/C19H32N.3BrH/c1-3-5-6-7-8-9-10-11-12-14-17-20-18-15-13-16-19(20)4-2;;;/h4,13,15-16,18H,2-3,5-12,14,17H2,1H3;3*1H/q+1;;;
InChIKeyZEBYPFHALYAGLQ-UHFFFAOYSA-N
XLogP7.27
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.21
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-butyl-2-ethenylpyridin-1-ium bromide
CID 23440086
1-butyl-2-ethenylpyridin-1-ium chloride
CID 70255024
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CID 70476767
2-[(E)-2-(1-dodecylpyridin-1-ium-2-yl)ethenyl]phenol bromide
CID 10072245
2-ethenyl-1-[9-[4-(4-methoxyphenyl)phenoxy]nonyl]pyridin-1-ium
CID 100917341
4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonic acid hydroxide
CID 18964366
2-bromo-1-octadecylpyridin-1-ium
CID 159905409
1-dodecyl-2-ethylpyridin-1-ium
CID 57483554
2-bromo-1-docosylpyridin-1-ium
CID 174958496
1-hexylpyridin-1-ium-2-amine
CID 12924167
N,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline
CID 5123421
2-ethyl-1-hexylpyridin-1-ium fluoride
CID 171571226

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-2-ethenylpyridin-1-ium;trihydrobromide?
The IUPAC name of 1-dodecyl-2-ethenylpyridin-1-ium;trihydrobromide (CID 174628821) is 1-dodecyl-2-ethenylpyridin-1-ium;trihydrobromide.
What is the SMILES notation for 1-dodecyl-2-ethenylpyridin-1-ium;trihydrobromide?
The canonical SMILES for 1-dodecyl-2-ethenylpyridin-1-ium;trihydrobromide is Br.Br.Br.C=Cc1cccc[n+]1CCCCCCCCCCCC.
What is the InChIKey of 1-dodecyl-2-ethenylpyridin-1-ium;trihydrobromide?
The InChIKey is ZEBYPFHALYAGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N.3BrH/c1-3-5-6-7-8-9-10-11-12-14-17-20-18-15-13-16-19(20)4-2;;;/h4,13,15-16,18H,2-3,5-12,14,17H2,1H3;3*1H/q+1;;;.
What are the key properties of 1-dodecyl-2-ethenylpyridin-1-ium;trihydrobromide?
1-dodecyl-2-ethenylpyridin-1-ium;trihydrobromide has a molecular weight of 517.21 g/mol, XLogP of 7.27, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-2-ethenylpyridin-1-ium;trihydrobromide is sourced from PubChem (CID 174628821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).