2,6-dimethyl-1-[(3-methylphenyl)methyl]pyridin-1-ium bromide

C15H18BrN — CID 160843183

IUPAC2,6-dimethyl-1-[(3-methylphenyl)methyl]pyridin-1-ium bromide
SMILESCc1cccc(C[n+]2c(C)cccc2C)c1.[Br-]
InChIInChI=1S/C15H18N.BrH/c1-12-6-4-9-15(10-12)11-16-13(2)7-5-8-14(16)3;/h4-10H,11H2,1-3H3;1H/q+1;/p-1
InChIKeyAJZNQDWVVSSGNK-UHFFFAOYSA-M
MW292.22 g/mol
LogP-0.05
Rot. Bonds2

About 2,6-dimethyl-1-[(3-methylphenyl)methyl]pyridin-1-ium bromide

2,6-dimethyl-1-[(3-methylphenyl)methyl]pyridin-1-ium bromide (PubChem CID 160843183) has the molecular formula C15H18BrN and a molecular weight of 292.22 g/mol. Its IUPAC name is 2,6-dimethyl-1-[(3-methylphenyl)methyl]pyridin-1-ium bromide.

Molecular Properties

Compound Name2,6-dimethyl-1-[(3-methylphenyl)methyl]pyridin-1-ium bromide
PubChem CID160843183
Molecular FormulaC15H18BrN
Molecular Weight292.22 g/mol
Exact Mass291.06
IUPAC Name2,6-dimethyl-1-[(3-methylphenyl)methyl]pyridin-1-ium bromide
SMILESCc1cccc(C[n+]2c(C)cccc2C)c1.[Br-]
InChIInChI=1S/C15H18N.BrH/c1-12-6-4-9-15(10-12)11-16-13(2)7-5-8-14(16)3;/h4-10H,11H2,1-3H3;1H/q+1;/p-1
InChIKeyAJZNQDWVVSSGNK-UHFFFAOYSA-M
XLogP-0.05
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 5-0.05
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

1-benzyl-2,6-dimethylpyridin-1-ium
CID 67849381
ethane;bis(1-ethyl-3-methylbenzene)
CID 142878274
CID 59201849
CID 59201849
1-methyl-3-[8-(3-methylphenyl)octyl]benzene
CID 22920080
1-methyl-3-[(3-methylphenyl)methoxymethyl]benzene
CID 15640186
1-ethyl-3-methylbenzene;methanamine
CID 167447790
tris[(3-methylphenyl)methyl]phosphane
CID 19845609
(3-methylphenyl)methanamine;hydrochloride
CID 18670917
4-methyl-1-[[3-[(4-methylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide
CID 10527527
ethane;1-ethyl-3-methylbenzene;methane;propane
CID 161003738
2-(3-methylphenyl)ethanolate
CID 142208639
8-ethyl-1,3-dimethylcyclotetradeca-1,3,5,7,9,11,13-heptaene
CID 91350329

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-1-[(3-methylphenyl)methyl]pyridin-1-ium bromide?
The IUPAC name of 2,6-dimethyl-1-[(3-methylphenyl)methyl]pyridin-1-ium bromide (CID 160843183) is 2,6-dimethyl-1-[(3-methylphenyl)methyl]pyridin-1-ium bromide.
What is the SMILES notation for 2,6-dimethyl-1-[(3-methylphenyl)methyl]pyridin-1-ium bromide?
The canonical SMILES for 2,6-dimethyl-1-[(3-methylphenyl)methyl]pyridin-1-ium bromide is Cc1cccc(C[n+]2c(C)cccc2C)c1.[Br-].
What is the InChIKey of 2,6-dimethyl-1-[(3-methylphenyl)methyl]pyridin-1-ium bromide?
The InChIKey is AJZNQDWVVSSGNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18N.BrH/c1-12-6-4-9-15(10-12)11-16-13(2)7-5-8-14(16)3;/h4-10H,11H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2,6-dimethyl-1-[(3-methylphenyl)methyl]pyridin-1-ium bromide?
2,6-dimethyl-1-[(3-methylphenyl)methyl]pyridin-1-ium bromide has a molecular weight of 292.22 g/mol, XLogP of -0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-1-[(3-methylphenyl)methyl]pyridin-1-ium bromide is sourced from PubChem (CID 160843183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).