2-[2,5-dimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methylisoquinolin-2-ium

C24H24N2+2 — CID 161012906

IUPAC2-[2,5-dimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methylisoquinolin-2-ium
SMILESCc1cc(-c2cccc[n+]2C)c(C)c(-[n+]2cc3ccccc3cc2C)c1
InChIInChI=1S/C24H24N2/c1-17-13-22(23-11-7-8-12-25(23)4)19(3)24(14-17)26-16-21-10-6-5-9-20(21)15-18(26)2/h5-16H,1-4H3/q+2
InChIKeyIRDCWXGHJSNVJI-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.53
Rot. Bonds2

About 2-[2,5-dimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methylisoquinolin-2-ium

2-[2,5-dimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methylisoquinolin-2-ium (PubChem CID 161012906) has the molecular formula C24H24N2+2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methylisoquinolin-2-ium.

Molecular Properties

Compound Name2-[2,5-dimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methylisoquinolin-2-ium
PubChem CID161012906
Molecular FormulaC24H24N2+2
Molecular Weight340.47 g/mol
Exact Mass340.19
IUPAC Name2-[2,5-dimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methylisoquinolin-2-ium
SMILESCc1cc(-c2cccc[n+]2C)c(C)c(-[n+]2cc3ccccc3cc2C)c1
InChIInChI=1S/C24H24N2/c1-17-13-22(23-11-7-8-12-25(23)4)19(3)24(14-17)26-16-21-10-6-5-9-20(21)15-18(26)2/h5-16H,1-4H3/q+2
InChIKeyIRDCWXGHJSNVJI-UHFFFAOYSA-N
XLogP4.53
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,3-dimethylquinolin-1-ium
CID 159382253
2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium
CID 161259708
1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium
CID 59522858
2,3-dimethylisoquinolin-2-ium chloride
CID 44890141
1-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium dichloride
CID 69331009
2,3-dimethyl-1-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]isoquinolin-2-ium;bis(1-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)naphthalen-1-yl]pyridin-1-ium);bis(2-methyl-1-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]isoquinolin-2-ium);2-methyl-1-[2-methyl-3-(1,4,6-trimethylpyridin-1-ium-2-yl)phenyl]isoquinolin-2-ium;1,2,4-trimethyl-6-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)naphthalen-1-yl]pyridin-1-ium
CID 158709595
2-[2,3-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium;2-[2,5-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-(2,3,4-trimethylphenyl)pyridin-1-ium;bis(1-methyl-2-(2,3,5-trimethylphenyl)pyridin-1-ium);1-methyl-2-(2,4,5-trimethylphenyl)pyridin-1-ium
CID 158992142
1-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-2-methylpyridin-1-ium
CID 159365880
9-methyl-10-(1-methylpyridin-1-ium-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene
CID 177095609
2-(1-benzothiophen-2-yl)-1-methylpyridin-1-ium
CID 140700210
1-methyl-2-(1-methyltriphenylen-2-yl)pyridin-1-ium
CID 159416367
2-(4,7-dimethyl-9H-fluoren-3-yl)-1-methylpyridin-1-ium
CID 158693695

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methylisoquinolin-2-ium?
The IUPAC name of 2-[2,5-dimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methylisoquinolin-2-ium (CID 161012906) is 2-[2,5-dimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methylisoquinolin-2-ium.
What is the SMILES notation for 2-[2,5-dimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methylisoquinolin-2-ium?
The canonical SMILES for 2-[2,5-dimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methylisoquinolin-2-ium is Cc1cc(-c2cccc[n+]2C)c(C)c(-[n+]2cc3ccccc3cc2C)c1.
What is the InChIKey of 2-[2,5-dimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methylisoquinolin-2-ium?
The InChIKey is IRDCWXGHJSNVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2/c1-17-13-22(23-11-7-8-12-25(23)4)19(3)24(14-17)26-16-21-10-6-5-9-20(21)15-18(26)2/h5-16H,1-4H3/q+2.
What are the key properties of 2-[2,5-dimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methylisoquinolin-2-ium?
2-[2,5-dimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methylisoquinolin-2-ium has a molecular weight of 340.47 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methylisoquinolin-2-ium is sourced from PubChem (CID 161012906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).