2-methyl-1-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium

C23H22N2+2 — CID 123739246

IUPAC2-methyl-1-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium
SMILESCc1ccccc1-c1cccc(-c2c3ccccc3cc[n+]2C)[n+]1C
InChIInChI=1S/C23H22N2/c1-17-9-4-6-11-19(17)21-13-8-14-22(25(21)3)23-20-12-7-5-10-18(20)15-16-24(23)2/h4-16H,1-3H3/q+2
InChIKeyDLVYZNQSPPKRBP-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.13
Rot. Bonds2

About 2-methyl-1-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium

2-methyl-1-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium (PubChem CID 123739246) has the molecular formula C23H22N2+2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-methyl-1-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium.

Molecular Properties

Compound Name2-methyl-1-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium
PubChem CID123739246
Molecular FormulaC23H22N2+2
Molecular Weight326.44 g/mol
Exact Mass326.18
IUPAC Name2-methyl-1-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium
SMILESCc1ccccc1-c1cccc(-c2c3ccccc3cc[n+]2C)[n+]1C
InChIInChI=1S/C23H22N2/c1-17-9-4-6-11-19(17)21-13-8-14-22(25(21)3)23-20-12-7-5-10-18(20)15-16-24(23)2/h4-16H,1-3H3/q+2
InChIKeyDLVYZNQSPPKRBP-UHFFFAOYSA-N
XLogP4.13
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.13
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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Related Compounds

2-methyl-1-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium;2-methyl-3-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium;1-methyl-2-(2-methylnaphthalen-1-yl)-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium
CID 158165222
1-(5-bromo-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 123793734
1-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-4-(trideuteriomethyl)pyridin-1-ium
CID 140944469
1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;2-methyl-3-(2-methylphenyl)isoquinolin-2-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium
CID 157460645
1,5-dimethyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]pyridin-1-ium
CID 140944271
6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 155638866
2-methyl-1-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]isoquinolin-2-ium
CID 153276028
bis(1,2-dimethyl-6-(2-methylphenyl)pyridin-1-ium);bis(1,3-dimethyl-2-(2-methylphenyl)pyridin-1-ium);2-(2,6-dimethylphenyl)-1-methylpyridin-1-ium
CID 162169216
2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium
CID 123457115
2-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)pyridin-1-ium
CID 164777855
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium
CID 166054743
1-methyl-8-(2-methylphenyl)quinolin-1-ium
CID 176621990

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium?
The IUPAC name of 2-methyl-1-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium (CID 123739246) is 2-methyl-1-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium.
What is the SMILES notation for 2-methyl-1-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium?
The canonical SMILES for 2-methyl-1-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium is Cc1ccccc1-c1cccc(-c2c3ccccc3cc[n+]2C)[n+]1C.
What is the InChIKey of 2-methyl-1-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium?
The InChIKey is DLVYZNQSPPKRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2/c1-17-9-4-6-11-19(17)21-13-8-14-22(25(21)3)23-20-12-7-5-10-18(20)15-16-24(23)2/h4-16H,1-3H3/q+2.
What are the key properties of 2-methyl-1-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium?
2-methyl-1-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium has a molecular weight of 326.44 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium is sourced from PubChem (CID 123739246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).