7,8-diethyl-7-methyl-8-[3-[4-methyl-2-(3-methyldibenzofuran-2-yl)quinolin-1-ium-1-yl]propyl]-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene

C41H40F3N5O+2 — CID 123595411

About 7,8-diethyl-7-methyl-8-[3-[4-methyl-2-(3-methyldibenzofuran-2-yl)quinolin-1-ium-1-yl]propyl]-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene

7,8-diethyl-7-methyl-8-[3-[4-methyl-2-(3-methyldibenzofuran-2-yl)quinolin-1-ium-1-yl]propyl]-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene (PubChem CID 123595411) has the molecular formula C41H40F3N5O+2 and a molecular weight of 675.80 g/mol. Its IUPAC name is 7,8-diethyl-7-methyl-8-[3-[4-methyl-2-(3-methyldibenzofuran-2-yl)quinolin-1-ium-1-yl]propyl]-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene.

Molecular Properties

• Compound Name: 7,8-diethyl-7-methyl-8-[3-[4-methyl-2-(3-methyldibenzofuran-2-yl)quinolin-1-ium-1-yl]propyl]-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene
• PubChem CID: 123595411
• Molecular Formula: C41H40F3N5O+2
• Molecular Weight: 675.80 g/mol
• Exact Mass: 675.32
• IUPAC Name: 7,8-diethyl-7-methyl-8-[3-[4-methyl-2-(3-methyldibenzofuran-2-yl)quinolin-1-ium-1-yl]propyl]-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene
• SMILES: CCC1(C)n2nc(C(F)(F)F)nc2-c2cccc[n+]2C1(CC)CCC[n+]1c(-c2cc3c(cc2C)oc2ccccc23)cc(C)c2ccccc21
• InChI: InChI=1S/C41H40F3N5O/c1-6-39(5)40(7-2,48-22-13-12-18-33(48)37-45-38(41(42,43)44)46-49(37)39)20-14-21-47-32-17-10-8-15-28(32)26(3)23-34(47)30-25-31-29-16-9-11-19-35(29)50-36(31)24-27(30)4/h8-13,15-19,22-25H,6-7,14,20-21H2,1-5H3/q+2
• InChIKey: IQFWNVURQSIBMD-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 51.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.80
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,8-diethyl-7-methyl-8-[3-[4-methyl-2-(3-methyldibenzofuran-2-yl)quinolin-1-ium-1-yl]propyl]-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene?

The IUPAC name of 7,8-diethyl-7-methyl-8-[3-[4-methyl-2-(3-methyldibenzofuran-2-yl)quinolin-1-ium-1-yl]propyl]-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene (CID 123595411) is 7,8-diethyl-7-methyl-8-[3-[4-methyl-2-(3-methyldibenzofuran-2-yl)quinolin-1-ium-1-yl]propyl]-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene.

What is the SMILES notation for 7,8-diethyl-7-methyl-8-[3-[4-methyl-2-(3-methyldibenzofuran-2-yl)quinolin-1-ium-1-yl]propyl]-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene?

The canonical SMILES for 7,8-diethyl-7-methyl-8-[3-[4-methyl-2-(3-methyldibenzofuran-2-yl)quinolin-1-ium-1-yl]propyl]-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene is CCC1(C)n2nc(C(F)(F)F)nc2-c2cccc[n+]2C1(CC)CCC[n+]1c(-c2cc3c(cc2C)oc2ccccc23)cc(C)c2ccccc21.

What is the InChIKey of 7,8-diethyl-7-methyl-8-[3-[4-methyl-2-(3-methyldibenzofuran-2-yl)quinolin-1-ium-1-yl]propyl]-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene?

The InChIKey is IQFWNVURQSIBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F3N5O/c1-6-39(5)40(7-2,48-22-13-12-18-33(48)37-45-38(41(42,43)44)46-49(37)39)20-14-21-47-32-17-10-8-15-28(32)26(3)23-34(47)30-25-31-29-16-9-11-19-35(29)50-36(31)24-27(30)4/h8-13,15-19,22-25H,6-7,14,20-21H2,1-5H3/q+2.

What are the key properties of 7,8-diethyl-7-methyl-8-[3-[4-methyl-2-(3-methyldibenzofuran-2-yl)quinolin-1-ium-1-yl]propyl]-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene?

7,8-diethyl-7-methyl-8-[3-[4-methyl-2-(3-methyldibenzofuran-2-yl)quinolin-1-ium-1-yl]propyl]-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene has a molecular weight of 675.80 g/mol, XLogP of 9.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,8-diethyl-7-methyl-8-[3-[4-methyl-2-(3-methyldibenzofuran-2-yl)quinolin-1-ium-1-yl]propyl]-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene is sourced from PubChem (CID 123595411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).