2-[4-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]benzonitrile

C24H19N2O+ — CID 75493303

IUPAC2-[4-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]benzonitrile
SMILESCOc1ccc2c(ccc[n+]2Cc2ccc(-c3ccccc3C#N)cc2)c1
InChIInChI=1S/C24H19N2O/c1-27-22-12-13-24-20(15-22)6-4-14-26(24)17-18-8-10-19(11-9-18)23-7-3-2-5-21(23)16-25/h2-15H,17H2,1H3/q+1
InChIKeyBWGOHHXZMGBEDT-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.72
Rot. Bonds4

About 2-[4-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]benzonitrile

2-[4-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]benzonitrile (PubChem CID 75493303) has the molecular formula C24H19N2O+ and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-[4-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]benzonitrile
PubChem CID75493303
Molecular FormulaC24H19N2O+
Molecular Weight351.43 g/mol
Exact Mass351.15
IUPAC Name2-[4-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]benzonitrile
SMILESCOc1ccc2c(ccc[n+]2Cc2ccc(-c3ccccc3C#N)cc2)c1
InChIInChI=1S/C24H19N2O/c1-27-22-12-13-24-20(15-22)6-4-14-26(24)17-18-8-10-19(11-9-18)23-7-3-2-5-21(23)16-25/h2-15H,17H2,1H3/q+1
InChIKeyBWGOHHXZMGBEDT-UHFFFAOYSA-N
XLogP4.72
TPSA36.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[4-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]benzonitrile (CID 75493303) is 2-[4-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]benzonitrile is COc1ccc2c(ccc[n+]2Cc2ccc(-c3ccccc3C#N)cc2)c1.
What is the InChIKey of 2-[4-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]benzonitrile?
The InChIKey is BWGOHHXZMGBEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N2O/c1-27-22-12-13-24-20(15-22)6-4-14-26(24)17-18-8-10-19(11-9-18)23-7-3-2-5-21(23)16-25/h2-15H,17H2,1H3/q+1.
What are the key properties of 2-[4-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]benzonitrile?
2-[4-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]benzonitrile has a molecular weight of 351.43 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 75493303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).