1-benzyl-3,4-dimethylquinolin-1-ium perchlorate

C18H18ClNO4 — CID 12764673

IUPAC1-benzyl-3,4-dimethylquinolin-1-ium perchlorate
SMILESCc1c[n+](Cc2ccccc2)c2ccccc2c1C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H18N.ClHO4/c1-14-12-19(13-16-8-4-3-5-9-16)18-11-7-6-10-17(18)15(14)2;2-1(3,4)5/h3-12H,13H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyKCMUUESDCCIOEX-UHFFFAOYSA-M
MW347.80 g/mol
LogP-0.96
Rot. Bonds2

About 1-benzyl-3,4-dimethylquinolin-1-ium perchlorate

1-benzyl-3,4-dimethylquinolin-1-ium perchlorate (PubChem CID 12764673) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is 1-benzyl-3,4-dimethylquinolin-1-ium perchlorate.

Molecular Properties

Compound Name1-benzyl-3,4-dimethylquinolin-1-ium perchlorate
PubChem CID12764673
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name1-benzyl-3,4-dimethylquinolin-1-ium perchlorate
SMILESCc1c[n+](Cc2ccccc2)c2ccccc2c1C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H18N.ClHO4/c1-14-12-19(13-16-8-4-3-5-9-16)18-11-7-6-10-17(18)15(14)2;2-1(3,4)5/h3-12H,13H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyKCMUUESDCCIOEX-UHFFFAOYSA-M
XLogP-0.96
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 5-0.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-3,4-dimethylquinolin-1-ium perchlorate?
The IUPAC name of 1-benzyl-3,4-dimethylquinolin-1-ium perchlorate (CID 12764673) is 1-benzyl-3,4-dimethylquinolin-1-ium perchlorate.
What is the SMILES notation for 1-benzyl-3,4-dimethylquinolin-1-ium perchlorate?
The canonical SMILES for 1-benzyl-3,4-dimethylquinolin-1-ium perchlorate is Cc1c[n+](Cc2ccccc2)c2ccccc2c1C.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-benzyl-3,4-dimethylquinolin-1-ium perchlorate?
The InChIKey is KCMUUESDCCIOEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18N.ClHO4/c1-14-12-19(13-16-8-4-3-5-9-16)18-11-7-6-10-17(18)15(14)2;2-1(3,4)5/h3-12H,13H2,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-benzyl-3,4-dimethylquinolin-1-ium perchlorate?
1-benzyl-3,4-dimethylquinolin-1-ium perchlorate has a molecular weight of 347.80 g/mol, XLogP of -0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,4-dimethylquinolin-1-ium perchlorate is sourced from PubChem (CID 12764673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).