1-benzyl-2,6-dimethylpyridin-1-ium

C28H32N2+2 — CID 67849381

IUPAC1-benzyl-2,6-dimethylpyridin-1-ium
SMILESCc1cccc(C)[n+]1Cc1ccccc1.Cc1cccc(C)[n+]1Cc1ccccc1
InChIInChI=1S/2C14H16N/c2*1-12-7-6-8-13(2)15(12)11-14-9-4-3-5-10-14/h2*3-10H,11H2,1-2H3/q2*+1
InChIKeyIGSUAYMJQYBKAJ-UHFFFAOYSA-N
MW396.58 g/mol
LogP5.28
Rot. Bonds4

About 1-benzyl-2,6-dimethylpyridin-1-ium

1-benzyl-2,6-dimethylpyridin-1-ium (PubChem CID 67849381) has the molecular formula C28H32N2+2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 1-benzyl-2,6-dimethylpyridin-1-ium.

Molecular Properties

Compound Name1-benzyl-2,6-dimethylpyridin-1-ium
PubChem CID67849381
Molecular FormulaC28H32N2+2
Molecular Weight396.58 g/mol
Exact Mass396.26
IUPAC Name1-benzyl-2,6-dimethylpyridin-1-ium
SMILESCc1cccc(C)[n+]1Cc1ccccc1.Cc1cccc(C)[n+]1Cc1ccccc1
InChIInChI=1S/2C14H16N/c2*1-12-7-6-8-13(2)15(12)11-14-9-4-3-5-10-14/h2*3-10H,11H2,1-2H3/q2*+1
InChIKeyIGSUAYMJQYBKAJ-UHFFFAOYSA-N
XLogP5.28
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 55.28
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

2,6-dimethyl-1-[(3-methylphenyl)methyl]pyridin-1-ium bromide
CID 160843183
1-benzyl-2-methylpyridin-1-ium;hydroiodide
CID 126958075
ethylcyclodecapentaene
CID 90861705
3-benzyl-2,4,7-trimethyl-1,3-benzothiazol-3-ium
CID 139744100
1-benzylpyridin-1-ium;ethane
CID 90840399
sulfanium ethylbenzene
CID 22726309
ethane;ethylbenzene
CID 90887003
ethylbenzene;molybdenum
CID 161189179
2-(2,6-dimethylpyridin-1-ium-1-yl)ethanol bromide
CID 155679035
1-benzyl-5-methoxy-2-methylpyridin-1-ium
CID 100989796
10-benzyl-9-(2,6-dimethoxyphenyl)-1,8-dimethoxyacridin-10-ium
CID 11261394
1-(2-methoxyethyl)-2,6-dimethylpyridin-1-ium
CID 58173165

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,6-dimethylpyridin-1-ium?
The IUPAC name of 1-benzyl-2,6-dimethylpyridin-1-ium (CID 67849381) is 1-benzyl-2,6-dimethylpyridin-1-ium.
What is the SMILES notation for 1-benzyl-2,6-dimethylpyridin-1-ium?
The canonical SMILES for 1-benzyl-2,6-dimethylpyridin-1-ium is Cc1cccc(C)[n+]1Cc1ccccc1.Cc1cccc(C)[n+]1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2,6-dimethylpyridin-1-ium?
The InChIKey is IGSUAYMJQYBKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H16N/c2*1-12-7-6-8-13(2)15(12)11-14-9-4-3-5-10-14/h2*3-10H,11H2,1-2H3/q2*+1.
What are the key properties of 1-benzyl-2,6-dimethylpyridin-1-ium?
1-benzyl-2,6-dimethylpyridin-1-ium has a molecular weight of 396.58 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,6-dimethylpyridin-1-ium is sourced from PubChem (CID 67849381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).