1-(2-bromoethyl)-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium

C15H19BrN2+2 — CID 15596913

IUPAC1-(2-bromoethyl)-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESCCC[n+]1ccc(-c2cc[n+](CCBr)cc2)cc1
InChIInChI=1S/C15H19BrN2/c1-2-8-17-9-3-14(4-10-17)15-5-11-18(12-6-15)13-7-16/h3-6,9-12H,2,7-8,13H2,1H3/q+2
InChIKeyWAGURLRPGINMEL-UHFFFAOYSA-N
MW307.24 g/mol
LogP2.73
Rot. Bonds5

About 1-(2-bromoethyl)-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium

1-(2-bromoethyl)-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium (PubChem CID 15596913) has the molecular formula C15H19BrN2+2 and a molecular weight of 307.24 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium
PubChem CID15596913
Molecular FormulaC15H19BrN2+2
Molecular Weight307.24 g/mol
Exact Mass306.07
IUPAC Name1-(2-bromoethyl)-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESCCC[n+]1ccc(-c2cc[n+](CCBr)cc2)cc1
InChIInChI=1S/C15H19BrN2/c1-2-8-17-9-3-14(4-10-17)15-5-11-18(12-6-15)13-7-16/h3-6,9-12H,2,7-8,13H2,1H3/q+2
InChIKeyWAGURLRPGINMEL-UHFFFAOYSA-N
XLogP2.73
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-1-propylpyridin-1-ium
CID 123750800
1-phenyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium
CID 71338558
1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
N,N-diphenyl-4-(1-propylpyridin-1-ium-4-yl)aniline
CID 174176306
4-methyl-1-propylpyridin-1-ium iodide
CID 15904240
1-propylpyridin-1-ium-4-amine bromide
CID 13073422
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102190926
1-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 70694251
1,4-dipropylpyridin-1-ium
CID 69396586
1-butyl-4-phenylpyridin-1-ium
CID 14317875
1-butyl-4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium diperchlorate
CID 71360059

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium?
The IUPAC name of 1-(2-bromoethyl)-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium (CID 15596913) is 1-(2-bromoethyl)-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium.
What is the SMILES notation for 1-(2-bromoethyl)-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium?
The canonical SMILES for 1-(2-bromoethyl)-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium is CCC[n+]1ccc(-c2cc[n+](CCBr)cc2)cc1.
What is the InChIKey of 1-(2-bromoethyl)-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium?
The InChIKey is WAGURLRPGINMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2/c1-2-8-17-9-3-14(4-10-17)15-5-11-18(12-6-15)13-7-16/h3-6,9-12H,2,7-8,13H2,1H3/q+2.
What are the key properties of 1-(2-bromoethyl)-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium?
1-(2-bromoethyl)-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium has a molecular weight of 307.24 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium is sourced from PubChem (CID 15596913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).