4-methyl-3-(1-methylquinolin-1-ium-2-yl)benzonitrile

C18H15N2+ — CID 176787698

IUPAC4-methyl-3-(1-methylquinolin-1-ium-2-yl)benzonitrile
SMILESCc1ccc(C#N)cc1-c1ccc2ccccc2[n+]1C
InChIInChI=1S/C18H15N2/c1-13-7-8-14(12-19)11-16(13)18-10-9-15-5-3-4-6-17(15)20(18)2/h3-11H,1-2H3/q+1
InChIKeyGGUGQZYPBSRVCP-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.51
Rot. Bonds1

About 4-methyl-3-(1-methylquinolin-1-ium-2-yl)benzonitrile

4-methyl-3-(1-methylquinolin-1-ium-2-yl)benzonitrile (PubChem CID 176787698) has the molecular formula C18H15N2+ and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-methyl-3-(1-methylquinolin-1-ium-2-yl)benzonitrile.

Molecular Properties

Compound Name4-methyl-3-(1-methylquinolin-1-ium-2-yl)benzonitrile
PubChem CID176787698
Molecular FormulaC18H15N2+
Molecular Weight259.33 g/mol
Exact Mass259.12
IUPAC Name4-methyl-3-(1-methylquinolin-1-ium-2-yl)benzonitrile
SMILESCc1ccc(C#N)cc1-c1ccc2ccccc2[n+]1C
InChIInChI=1S/C18H15N2/c1-13-7-8-14(12-19)11-16(13)18-10-9-15-5-3-4-6-17(15)20(18)2/h3-11H,1-2H3/q+1
InChIKeyGGUGQZYPBSRVCP-UHFFFAOYSA-N
XLogP3.51
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(1-methylquinolin-1-ium-2-yl)benzonitrile?
The IUPAC name of 4-methyl-3-(1-methylquinolin-1-ium-2-yl)benzonitrile (CID 176787698) is 4-methyl-3-(1-methylquinolin-1-ium-2-yl)benzonitrile.
What is the SMILES notation for 4-methyl-3-(1-methylquinolin-1-ium-2-yl)benzonitrile?
The canonical SMILES for 4-methyl-3-(1-methylquinolin-1-ium-2-yl)benzonitrile is Cc1ccc(C#N)cc1-c1ccc2ccccc2[n+]1C.
What is the InChIKey of 4-methyl-3-(1-methylquinolin-1-ium-2-yl)benzonitrile?
The InChIKey is GGUGQZYPBSRVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N2/c1-13-7-8-14(12-19)11-16(13)18-10-9-15-5-3-4-6-17(15)20(18)2/h3-11H,1-2H3/q+1.
What are the key properties of 4-methyl-3-(1-methylquinolin-1-ium-2-yl)benzonitrile?
4-methyl-3-(1-methylquinolin-1-ium-2-yl)benzonitrile has a molecular weight of 259.33 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(1-methylquinolin-1-ium-2-yl)benzonitrile is sourced from PubChem (CID 176787698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).