2-(3,5-dimethoxy-2-methylphenyl)-3-methylbenzo[g]quinazolin-3-ium;3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium;1-methyl-2-(2-methylphenyl)-7-(trifluoromethyl)benzo[g]quinazolin-1-ium;3-methyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium

C85H75F3N8O2+4 — CID 158313754

About 2-(3,5-dimethoxy-2-methylphenyl)-3-methylbenzo[g]quinazolin-3-ium;3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium;1-methyl-2-(2-methylphenyl)-7-(trifluoromethyl)benzo[g]quinazolin-1-ium;3-methyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium

2-(3,5-dimethoxy-2-methylphenyl)-3-methylbenzo[g]quinazolin-3-ium;3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium;1-methyl-2-(2-methylphenyl)-7-(trifluoromethyl)benzo[g]quinazolin-1-ium;3-methyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium (PubChem CID 158313754) has the molecular formula C85H75F3N8O2+4 and a molecular weight of 1297.58 g/mol. Its IUPAC name is 2-(3,5-dimethoxy-2-methylphenyl)-3-methylbenzo[g]quinazolin-3-ium;3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium;1-methyl-2-(2-methylphenyl)-7-(trifluoromethyl)benzo[g]quinazolin-1-ium;3-methyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium.

Molecular Properties

• Compound Name: 2-(3,5-dimethoxy-2-methylphenyl)-3-methylbenzo[g]quinazolin-3-ium;3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium;1-methyl-2-(2-methylphenyl)-7-(trifluoromethyl)benzo[g]quinazolin-1-ium;3-methyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium
• PubChem CID: 158313754
• Molecular Formula: C85H75F3N8O2+4
• Molecular Weight: 1297.58 g/mol
• Exact Mass: 1296.59
• IUPAC Name: 2-(3,5-dimethoxy-2-methylphenyl)-3-methylbenzo[g]quinazolin-3-ium;3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium;1-methyl-2-(2-methylphenyl)-7-(trifluoromethyl)benzo[g]quinazolin-1-ium;3-methyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium
• SMILES: COc1cc(OC)c(C)c(-c2nc3cc4ccccc4cc3c[n+]2C)c1.Cc1cc(C)c(C)c(-c2nc3cc4ccccc4cc3c[n+]2C)c1.Cc1ccccc1-c1nc2cc3ccccc3cc2c[n+]1C.Cc1ccccc1-c1ncc2cc3cc(C(F)(F)F)ccc3cc2[n+]1C
• InChI: InChI=1S/C22H21N2O2.C22H21N2.C21H16F3N2.C20H17N2/c1-14-19(11-18(25-3)12-21(14)26-4)22-23-20-10-16-8-6-5-7-15(16)9-17(20)13-24(22)2;1-14-9-15(2)16(3)20(10-14)22-23-21-12-18-8-6-5-7-17(18)11-19(21)13-24(22)4;1-13-5-3-4-6-18(13)20-25-12-16-9-15-10-17(21(22,23)24)8-7-14(15)11-19(16)26(20)2;1-14-7-3-6-10-18(14)20-21-19-12-16-9-5-4-8-15(16)11-17(19)13-22(20)2/h5-13H,1-4H3;5-13H,1-4H3;3-12H,1-2H3;3-13H,1-2H3/q4*+1
• InChIKey: VWPMQHYQQFRJRA-UHFFFAOYSA-N
• XLogP: 18.40
• TPSA: 85.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1297.58
LogP ≤ 5	18.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxy-2-methylphenyl)-3-methylbenzo[g]quinazolin-3-ium;3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium;1-methyl-2-(2-methylphenyl)-7-(trifluoromethyl)benzo[g]quinazolin-1-ium;3-methyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium?

The IUPAC name of 2-(3,5-dimethoxy-2-methylphenyl)-3-methylbenzo[g]quinazolin-3-ium;3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium;1-methyl-2-(2-methylphenyl)-7-(trifluoromethyl)benzo[g]quinazolin-1-ium;3-methyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium (CID 158313754) is 2-(3,5-dimethoxy-2-methylphenyl)-3-methylbenzo[g]quinazolin-3-ium;3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium;1-methyl-2-(2-methylphenyl)-7-(trifluoromethyl)benzo[g]quinazolin-1-ium;3-methyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium.

What is the SMILES notation for 2-(3,5-dimethoxy-2-methylphenyl)-3-methylbenzo[g]quinazolin-3-ium;3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium;1-methyl-2-(2-methylphenyl)-7-(trifluoromethyl)benzo[g]quinazolin-1-ium;3-methyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium?

The canonical SMILES for 2-(3,5-dimethoxy-2-methylphenyl)-3-methylbenzo[g]quinazolin-3-ium;3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium;1-methyl-2-(2-methylphenyl)-7-(trifluoromethyl)benzo[g]quinazolin-1-ium;3-methyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium is COc1cc(OC)c(C)c(-c2nc3cc4ccccc4cc3c[n+]2C)c1.Cc1cc(C)c(C)c(-c2nc3cc4ccccc4cc3c[n+]2C)c1.Cc1ccccc1-c1nc2cc3ccccc3cc2c[n+]1C.Cc1ccccc1-c1ncc2cc3cc(C(F)(F)F)ccc3cc2[n+]1C.

What is the InChIKey of 2-(3,5-dimethoxy-2-methylphenyl)-3-methylbenzo[g]quinazolin-3-ium;3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium;1-methyl-2-(2-methylphenyl)-7-(trifluoromethyl)benzo[g]quinazolin-1-ium;3-methyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium?

The InChIKey is VWPMQHYQQFRJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N2O2.C22H21N2.C21H16F3N2.C20H17N2/c1-14-19(11-18(25-3)12-21(14)26-4)22-23-20-10-16-8-6-5-7-15(16)9-17(20)13-24(22)2;1-14-9-15(2)16(3)20(10-14)22-23-21-12-18-8-6-5-7-17(18)11-19(21)13-24(22)4;1-13-5-3-4-6-18(13)20-25-12-16-9-15-10-17(21(22,23)24)8-7-14(15)11-19(16)26(20)2;1-14-7-3-6-10-18(14)20-21-19-12-16-9-5-4-8-15(16)11-17(19)13-22(20)2/h5-13H,1-4H3;5-13H,1-4H3;3-12H,1-2H3;3-13H,1-2H3/q4*+1.

What are the key properties of 2-(3,5-dimethoxy-2-methylphenyl)-3-methylbenzo[g]quinazolin-3-ium;3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium;1-methyl-2-(2-methylphenyl)-7-(trifluoromethyl)benzo[g]quinazolin-1-ium;3-methyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium?

2-(3,5-dimethoxy-2-methylphenyl)-3-methylbenzo[g]quinazolin-3-ium;3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium;1-methyl-2-(2-methylphenyl)-7-(trifluoromethyl)benzo[g]quinazolin-1-ium;3-methyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium has a molecular weight of 1297.58 g/mol, XLogP of 18.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethoxy-2-methylphenyl)-3-methylbenzo[g]quinazolin-3-ium;3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium;1-methyl-2-(2-methylphenyl)-7-(trifluoromethyl)benzo[g]quinazolin-1-ium;3-methyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium is sourced from PubChem (CID 158313754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).