1-benzyl-4,6-dimethylquinolin-1-ium chloride

C18H18ClN — CID 12549420

IUPAC1-benzyl-4,6-dimethylquinolin-1-ium chloride
SMILESCc1ccc2c(c1)c(C)cc[n+]2Cc1ccccc1.[Cl-]
InChIInChI=1S/C18H18N.ClH/c1-14-8-9-18-17(12-14)15(2)10-11-19(18)13-16-6-4-3-5-7-16;/h3-12H,13H2,1-2H3;1H/q+1;/p-1
InChIKeyZPWUWWJKUYZCKZ-UHFFFAOYSA-M
MW283.80 g/mol
LogP0.80
Rot. Bonds2

About 1-benzyl-4,6-dimethylquinolin-1-ium chloride

1-benzyl-4,6-dimethylquinolin-1-ium chloride (PubChem CID 12549420) has the molecular formula C18H18ClN and a molecular weight of 283.80 g/mol. Its IUPAC name is 1-benzyl-4,6-dimethylquinolin-1-ium chloride.

Molecular Properties

Compound Name1-benzyl-4,6-dimethylquinolin-1-ium chloride
PubChem CID12549420
Molecular FormulaC18H18ClN
Molecular Weight283.80 g/mol
Exact Mass283.11
IUPAC Name1-benzyl-4,6-dimethylquinolin-1-ium chloride
SMILESCc1ccc2c(c1)c(C)cc[n+]2Cc1ccccc1.[Cl-]
InChIInChI=1S/C18H18N.ClH/c1-14-8-9-18-17(12-14)15(2)10-11-19(18)13-16-6-4-3-5-7-16;/h3-12H,13H2,1-2H3;1H/q+1;/p-1
InChIKeyZPWUWWJKUYZCKZ-UHFFFAOYSA-M
XLogP0.80
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 50.80
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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4,6-dimethylquinolin-1-ium chloride?
The IUPAC name of 1-benzyl-4,6-dimethylquinolin-1-ium chloride (CID 12549420) is 1-benzyl-4,6-dimethylquinolin-1-ium chloride.
What is the SMILES notation for 1-benzyl-4,6-dimethylquinolin-1-ium chloride?
The canonical SMILES for 1-benzyl-4,6-dimethylquinolin-1-ium chloride is Cc1ccc2c(c1)c(C)cc[n+]2Cc1ccccc1.[Cl-].
What is the InChIKey of 1-benzyl-4,6-dimethylquinolin-1-ium chloride?
The InChIKey is ZPWUWWJKUYZCKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18N.ClH/c1-14-8-9-18-17(12-14)15(2)10-11-19(18)13-16-6-4-3-5-7-16;/h3-12H,13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-benzyl-4,6-dimethylquinolin-1-ium chloride?
1-benzyl-4,6-dimethylquinolin-1-ium chloride has a molecular weight of 283.80 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4,6-dimethylquinolin-1-ium chloride is sourced from PubChem (CID 12549420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).