1-[(4-chlorophenyl)methyl]-4-methylpyridin-1-ium bromide

C13H13BrClN — CID 71342801

IUPAC1-[(4-chlorophenyl)methyl]-4-methylpyridin-1-ium bromide
SMILESCc1cc[n+](Cc2ccc(Cl)cc2)cc1.[Br-]
InChIInChI=1S/C13H13ClN.BrH/c1-11-6-8-15(9-7-11)10-12-2-4-13(14)5-3-12;/h2-9H,10H2,1H3;1H/q+1;/p-1
InChIKeyFMEIXJXDGVNPMF-UHFFFAOYSA-M
MW298.61 g/mol
LogP-0.01
Rot. Bonds2

About 1-[(4-chlorophenyl)methyl]-4-methylpyridin-1-ium bromide

1-[(4-chlorophenyl)methyl]-4-methylpyridin-1-ium bromide (PubChem CID 71342801) has the molecular formula C13H13BrClN and a molecular weight of 298.61 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-methylpyridin-1-ium bromide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-methylpyridin-1-ium bromide
PubChem CID71342801
Molecular FormulaC13H13BrClN
Molecular Weight298.61 g/mol
Exact Mass296.99
IUPAC Name1-[(4-chlorophenyl)methyl]-4-methylpyridin-1-ium bromide
SMILESCc1cc[n+](Cc2ccc(Cl)cc2)cc1.[Br-]
InChIInChI=1S/C13H13ClN.BrH/c1-11-6-8-15(9-7-11)10-12-2-4-13(14)5-3-12;/h2-9H,10H2,1H3;1H/q+1;/p-1
InChIKeyFMEIXJXDGVNPMF-UHFFFAOYSA-M
XLogP-0.01
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.61
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide
CID 20519245
4-methyl-1-[[3-[(4-methylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide
CID 10527527
1-[(4-chlorophenyl)methyl]-4-(methylsulfonylmethyl)pyridin-1-ium;hydrobromide
CID 126960392
1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyridin-1-ium
CID 71342806
1-[(4-methoxyphenyl)methyl]-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 129061302
1-ethyl-4-methylpyridin-1-ium bromide
CID 14358228
4-tert-butyl-1-[[4-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium
CID 53320732
1-chloro-4-methylbenzene;zinc
CID 174694335
1-chloro-4-[(4-methylphenyl)sulfanylmethyl]benzene
CID 11701538
3-(4-methylpyridin-1-ium-1-yl)propan-1-amine bromide
CID 162340463
1-[(4-chlorophenyl)methyl]-3-(propan-2-yloxymethyl)imidazol-1-ium
CID 125115465
1,3-bis[(4-chlorophenyl)methyl]imidazol-1-ium chloride
CID 46185147

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-methylpyridin-1-ium bromide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-methylpyridin-1-ium bromide (CID 71342801) is 1-[(4-chlorophenyl)methyl]-4-methylpyridin-1-ium bromide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-methylpyridin-1-ium bromide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-methylpyridin-1-ium bromide is Cc1cc[n+](Cc2ccc(Cl)cc2)cc1.[Br-].
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-methylpyridin-1-ium bromide?
The InChIKey is FMEIXJXDGVNPMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13ClN.BrH/c1-11-6-8-15(9-7-11)10-12-2-4-13(14)5-3-12;/h2-9H,10H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-methylpyridin-1-ium bromide?
1-[(4-chlorophenyl)methyl]-4-methylpyridin-1-ium bromide has a molecular weight of 298.61 g/mol, XLogP of -0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-methylpyridin-1-ium bromide is sourced from PubChem (CID 71342801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).