3-methyl-2-[2-methyl-3-(2H-pyridin-1-yl)phenyl]isoquinolin-2-ium

C22H21N2+ — CID 170523879

IUPAC3-methyl-2-[2-methyl-3-(2H-pyridin-1-yl)phenyl]isoquinolin-2-ium
SMILESCc1c(N2C=CC=CC2)cccc1-[n+]1cc2ccccc2cc1C
InChIInChI=1S/C22H21N2/c1-17-15-19-9-4-5-10-20(19)16-24(17)22-12-8-11-21(18(22)2)23-13-6-3-7-14-23/h3-13,15-16H,14H2,1-2H3/q+1
InChIKeyLFUXHOVNRNJCMP-UHFFFAOYSA-N
MW313.42 g/mol
LogP4.62
Rot. Bonds2

About 3-methyl-2-[2-methyl-3-(2H-pyridin-1-yl)phenyl]isoquinolin-2-ium

3-methyl-2-[2-methyl-3-(2H-pyridin-1-yl)phenyl]isoquinolin-2-ium (PubChem CID 170523879) has the molecular formula C22H21N2+ and a molecular weight of 313.42 g/mol. Its IUPAC name is 3-methyl-2-[2-methyl-3-(2H-pyridin-1-yl)phenyl]isoquinolin-2-ium.

Molecular Properties

Compound Name3-methyl-2-[2-methyl-3-(2H-pyridin-1-yl)phenyl]isoquinolin-2-ium
PubChem CID170523879
Molecular FormulaC22H21N2+
Molecular Weight313.42 g/mol
Exact Mass313.17
IUPAC Name3-methyl-2-[2-methyl-3-(2H-pyridin-1-yl)phenyl]isoquinolin-2-ium
SMILESCc1c(N2C=CC=CC2)cccc1-[n+]1cc2ccccc2cc1C
InChIInChI=1S/C22H21N2/c1-17-15-19-9-4-5-10-20(19)16-24(17)22-12-8-11-21(18(22)2)23-13-6-3-7-14-23/h3-13,15-16H,14H2,1-2H3/q+1
InChIKeyLFUXHOVNRNJCMP-UHFFFAOYSA-N
XLogP4.62
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[2-methyl-3-(2H-pyridin-1-yl)phenyl]quinolin-1-ium
CID 170523847
1-methyl-2-[2-methyl-3-(2H-pyridin-1-yl)phenyl]pyridin-1-ium
CID 170523863
1-(2-bromophenyl)-2H-pyridine
CID 66960721
2-[2,5-dimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methylisoquinolin-2-ium
CID 161012906
methyl 2-methyl-3-methylsulfonyl-4-(2H-pyridin-1-yl)benzoate
CID 140969746
2,3-dimethylisoquinolin-2-ium chloride
CID 44890141
1-phenyl-2-(2H-pyridin-1-yl)benzimidazole
CID 141194917
2-methyl-3-(2H-pyrimidin-1-yl)phenol
CID 174700294
1-[(1R)-1-naphthalen-2-ylethyl]-2,7-dihydroazepine
CID 50905891
2-cyclohexyl-3-methylisoquinolin-2-ium
CID 53315745
1H-indole;4H-quinolizine
CID 88794738
2-(2-cyclohexylethyl)-3-methylisoquinolin-2-ium
CID 3804659

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-methyl-3-(2H-pyridin-1-yl)phenyl]isoquinolin-2-ium?
The IUPAC name of 3-methyl-2-[2-methyl-3-(2H-pyridin-1-yl)phenyl]isoquinolin-2-ium (CID 170523879) is 3-methyl-2-[2-methyl-3-(2H-pyridin-1-yl)phenyl]isoquinolin-2-ium.
What is the SMILES notation for 3-methyl-2-[2-methyl-3-(2H-pyridin-1-yl)phenyl]isoquinolin-2-ium?
The canonical SMILES for 3-methyl-2-[2-methyl-3-(2H-pyridin-1-yl)phenyl]isoquinolin-2-ium is Cc1c(N2C=CC=CC2)cccc1-[n+]1cc2ccccc2cc1C.
What is the InChIKey of 3-methyl-2-[2-methyl-3-(2H-pyridin-1-yl)phenyl]isoquinolin-2-ium?
The InChIKey is LFUXHOVNRNJCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N2/c1-17-15-19-9-4-5-10-20(19)16-24(17)22-12-8-11-21(18(22)2)23-13-6-3-7-14-23/h3-13,15-16H,14H2,1-2H3/q+1.
What are the key properties of 3-methyl-2-[2-methyl-3-(2H-pyridin-1-yl)phenyl]isoquinolin-2-ium?
3-methyl-2-[2-methyl-3-(2H-pyridin-1-yl)phenyl]isoquinolin-2-ium has a molecular weight of 313.42 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-methyl-3-(2H-pyridin-1-yl)phenyl]isoquinolin-2-ium is sourced from PubChem (CID 170523879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).