4-(2-ethenyl-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium

C23H20N+ — CID 123781652

IUPAC4-(2-ethenyl-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium
SMILESC=Cc1ccc(C)cc1-c1c2ccc3ccccc3c2cc[n+]1C
InChIInChI=1S/C23H20N/c1-4-17-10-9-16(2)15-22(17)23-21-12-11-18-7-5-6-8-19(18)20(21)13-14-24(23)3/h4-15H,1H2,2-3H3/q+1
InChIKeyXTTAXPZJSLQHLR-UHFFFAOYSA-N
MW310.42 g/mol
LogP5.44
Rot. Bonds2

About 4-(2-ethenyl-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium

4-(2-ethenyl-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium (PubChem CID 123781652) has the molecular formula C23H20N+ and a molecular weight of 310.42 g/mol. Its IUPAC name is 4-(2-ethenyl-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium.

Molecular Properties

Compound Name4-(2-ethenyl-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium
PubChem CID123781652
Molecular FormulaC23H20N+
Molecular Weight310.42 g/mol
Exact Mass310.16
IUPAC Name4-(2-ethenyl-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium
SMILESC=Cc1ccc(C)cc1-c1c2ccc3ccccc3c2cc[n+]1C
InChIInChI=1S/C23H20N/c1-4-17-10-9-16(2)15-22(17)23-21-12-11-18-7-5-6-8-19(18)20(21)13-14-24(23)3/h4-15H,1H2,2-3H3/q+1
InChIKeyXTTAXPZJSLQHLR-UHFFFAOYSA-N
XLogP5.44
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.42
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-ethenyl-4-fluoro-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium
CID 123387981
4-(2,5-dimethylphenyl)-9-fluoro-3-methylbenzo[f]isoquinolin-3-ium
CID 170210276
2-ethenyl-1,7-dimethylnaphthalene
CID 142881924
triethyl-[3-methyl-4-(2,3,5-trimethylphenyl)benzo[f]isoquinolin-3-ium-8-yl]silane
CID 166015601
2-(2-ethenyl-5-phenylphenyl)-1,4-dimethylpyridin-1-ium
CID 174148807
2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;2,4-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;2,5-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;2,6-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;2,7-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium;2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 159891577
1,2-bis(ethenyl)-6-methylnaphthalene;ethane;propane
CID 145447193
2-[3,4-bis(ethenyl)phenyl]-7-phenanthren-9-ylphenanthrene
CID 143742939
1,4-dimethyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium
CID 159036743
2,3-bis(ethenyl)phenanthrene
CID 144756778
1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2,6-dimethylisoquinolin-2-ium
CID 157391331
1-ethenyl-2-methylphenanthrene
CID 18927842

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethenyl-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium?
The IUPAC name of 4-(2-ethenyl-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium (CID 123781652) is 4-(2-ethenyl-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium.
What is the SMILES notation for 4-(2-ethenyl-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium?
The canonical SMILES for 4-(2-ethenyl-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium is C=Cc1ccc(C)cc1-c1c2ccc3ccccc3c2cc[n+]1C.
What is the InChIKey of 4-(2-ethenyl-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium?
The InChIKey is XTTAXPZJSLQHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N/c1-4-17-10-9-16(2)15-22(17)23-21-12-11-18-7-5-6-8-19(18)20(21)13-14-24(23)3/h4-15H,1H2,2-3H3/q+1.
What are the key properties of 4-(2-ethenyl-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium?
4-(2-ethenyl-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium has a molecular weight of 310.42 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethenyl-5-methylphenyl)-3-methylbenzo[f]isoquinolin-3-ium is sourced from PubChem (CID 123781652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).