bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-propylquinazolin-3-ium);bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium

C105H114F10N9+5 — CID 157056657

About bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-propylquinazolin-3-ium);bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium

bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-propylquinazolin-3-ium);bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium (PubChem CID 157056657) has the molecular formula C105H114F10N9+5 and a molecular weight of 1692.11 g/mol. Its IUPAC name is bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-propylquinazolin-3-ium);bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium.

Molecular Properties

• Compound Name: bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-propylquinazolin-3-ium);bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium
• PubChem CID: 157056657
• Molecular Formula: C105H114F10N9+5
• Molecular Weight: 1692.11 g/mol
• Exact Mass: 1690.90
• IUPAC Name: bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-propylquinazolin-3-ium);bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium
• SMILES: CCCc1ccc2c(-c3cc(C)c(F)c(C)c3C)[n+](C)cnc2c1.CCCc1ccc2c(-c3cc(C)c(F)c(C)c3C)[n+](C)cnc2c1.Cc1cc(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3nc[n+]2C)c(C)c(C)c1F.Cc1cc(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3nc[n+]2C)c(C)c(C)c1F.Cc1ccccc1-c1ccc2ccccc2[n+]1C
• InChI: InChI=1S/2C23H25F4N2.2C21H24FN2.C17H16N/c2*1-13-9-18(14(2)15(3)20(13)24)21-17-8-7-16(10-19(17)28-12-29(21)6)11-22(4,5)23(25,26)27;2*1-6-7-16-8-9-17-19(11-16)23-12-24(5)21(17)18-10-13(2)20(22)15(4)14(18)3;1-13-7-3-5-9-15(13)17-12-11-14-8-4-6-10-16(14)18(17)2/h2*7-10,12H,11H2,1-6H3;2*8-12H,6-7H2,1-5H3;3-12H,1-2H3/q5*+1
• InChIKey: RRSVXVKYLVOCDH-UHFFFAOYSA-N
• XLogP: 24.97
• TPSA: 70.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1692.11
LogP ≤ 5	24.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-propylquinazolin-3-ium);bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium?

The IUPAC name of bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-propylquinazolin-3-ium);bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium (CID 157056657) is bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-propylquinazolin-3-ium);bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium.

What is the SMILES notation for bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-propylquinazolin-3-ium);bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium?

The canonical SMILES for bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-propylquinazolin-3-ium);bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium is CCCc1ccc2c(-c3cc(C)c(F)c(C)c3C)[n+](C)cnc2c1.CCCc1ccc2c(-c3cc(C)c(F)c(C)c3C)[n+](C)cnc2c1.Cc1cc(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3nc[n+]2C)c(C)c(C)c1F.Cc1cc(-c2c3ccc(CC(C)(C)C(F)(F)F)cc3nc[n+]2C)c(C)c(C)c1F.Cc1ccccc1-c1ccc2ccccc2[n+]1C.

What is the InChIKey of bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-propylquinazolin-3-ium);bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium?

The InChIKey is RRSVXVKYLVOCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H25F4N2.2C21H24FN2.C17H16N/c2*1-13-9-18(14(2)15(3)20(13)24)21-17-8-7-16(10-19(17)28-12-29(21)6)11-22(4,5)23(25,26)27;2*1-6-7-16-8-9-17-19(11-16)23-12-24(5)21(17)18-10-13(2)20(22)15(4)14(18)3;1-13-7-3-5-9-15(13)17-12-11-14-8-4-6-10-16(14)18(17)2/h2*7-10,12H,11H2,1-6H3;2*8-12H,6-7H2,1-5H3;3-12H,1-2H3/q5*+1.

What are the key properties of bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-propylquinazolin-3-ium);bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium?

bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-propylquinazolin-3-ium);bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium has a molecular weight of 1692.11 g/mol, XLogP of 24.97, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-propylquinazolin-3-ium);bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium is sourced from PubChem (CID 157056657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).