4-(3,5-dimethylphenyl)-3-methylidenebenzo[f]isoquinolin-3-ium-4-ide

C22H19N — CID 164765208

IUPAC4-(3,5-dimethylphenyl)-3-methylidenebenzo[f]isoquinolin-3-ium-4-ide
SMILESC=[N+]1C=Cc2c(ccc3ccccc23)[C-]1c1cc(C)cc(C)c1
InChIInChI=1S/C22H19N/c1-15-12-16(2)14-18(13-15)22-21-9-8-17-6-4-5-7-19(17)20(21)10-11-23(22)3/h4-14H,3H2,1-2H3
InChIKeyLBDPNAZHRMPJPG-UHFFFAOYSA-N
MW297.40 g/mol
LogP5.08
Rot. Bonds1

About 4-(3,5-dimethylphenyl)-3-methylidenebenzo[f]isoquinolin-3-ium-4-ide

4-(3,5-dimethylphenyl)-3-methylidenebenzo[f]isoquinolin-3-ium-4-ide (PubChem CID 164765208) has the molecular formula C22H19N and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)-3-methylidenebenzo[f]isoquinolin-3-ium-4-ide.

Molecular Properties

Compound Name4-(3,5-dimethylphenyl)-3-methylidenebenzo[f]isoquinolin-3-ium-4-ide
PubChem CID164765208
Molecular FormulaC22H19N
Molecular Weight297.40 g/mol
Exact Mass297.15
IUPAC Name4-(3,5-dimethylphenyl)-3-methylidenebenzo[f]isoquinolin-3-ium-4-ide
SMILESC=[N+]1C=Cc2c(ccc3ccccc23)[C-]1c1cc(C)cc(C)c1
InChIInChI=1S/C22H19N/c1-15-12-16(2)14-18(13-15)22-21-9-8-17-6-4-5-7-19(17)20(21)10-11-23(22)3/h4-14H,3H2,1-2H3
InChIKeyLBDPNAZHRMPJPG-UHFFFAOYSA-N
XLogP5.08
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.40
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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-(3,5-dimethylphenyl)-3-methylidenebenzo[f]isoquinolin-3-ium-4-ide?
The IUPAC name of 4-(3,5-dimethylphenyl)-3-methylidenebenzo[f]isoquinolin-3-ium-4-ide (CID 164765208) is 4-(3,5-dimethylphenyl)-3-methylidenebenzo[f]isoquinolin-3-ium-4-ide.
What is the SMILES notation for 4-(3,5-dimethylphenyl)-3-methylidenebenzo[f]isoquinolin-3-ium-4-ide?
The canonical SMILES for 4-(3,5-dimethylphenyl)-3-methylidenebenzo[f]isoquinolin-3-ium-4-ide is C=[N+]1C=Cc2c(ccc3ccccc23)[C-]1c1cc(C)cc(C)c1.
What is the InChIKey of 4-(3,5-dimethylphenyl)-3-methylidenebenzo[f]isoquinolin-3-ium-4-ide?
The InChIKey is LBDPNAZHRMPJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N/c1-15-12-16(2)14-18(13-15)22-21-9-8-17-6-4-5-7-19(17)20(21)10-11-23(22)3/h4-14H,3H2,1-2H3.
What are the key properties of 4-(3,5-dimethylphenyl)-3-methylidenebenzo[f]isoquinolin-3-ium-4-ide?
4-(3,5-dimethylphenyl)-3-methylidenebenzo[f]isoquinolin-3-ium-4-ide has a molecular weight of 297.40 g/mol, XLogP of 5.08, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenyl)-3-methylidenebenzo[f]isoquinolin-3-ium-4-ide is sourced from PubChem (CID 164765208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).