trimethyl-[6-[2-(1,1,1-trifluoropropan-2-yl)-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl]azanium

C34H53F3N2+2 — CID 177476594

About trimethyl-[6-[2-(1,1,1-trifluoropropan-2-yl)-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl]azanium

trimethyl-[6-[2-(1,1,1-trifluoropropan-2-yl)-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl]azanium (PubChem CID 177476594) has the molecular formula C34H53F3N2+2 and a molecular weight of 546.81 g/mol. Its IUPAC name is trimethyl-[6-[2-(1,1,1-trifluoropropan-2-yl)-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl]azanium.

Molecular Properties

• Compound Name: trimethyl-[6-[2-(1,1,1-trifluoropropan-2-yl)-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl]azanium
• PubChem CID: 177476594
• Molecular Formula: C34H53F3N2+2
• Molecular Weight: 546.81 g/mol
• Exact Mass: 546.41
• IUPAC Name: trimethyl-[6-[2-(1,1,1-trifluoropropan-2-yl)-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl]azanium
• SMILES: CC(c1ccc2c(c1)C(CCCCCC[N+](C)(C)C)(CCCCCC[N+](C)(C)C)c1ccccc1-2)C(F)(F)F
• InChI: InChI=1S/C34H53F3N2/c1-27(34(35,36)37)28-20-21-30-29-18-12-13-19-31(29)33(32(30)26-28,22-14-8-10-16-24-38(2,3)4)23-15-9-11-17-25-39(5,6)7/h12-13,18-21,26-27H,8-11,14-17,22-25H2,1-7H3/q+2
• InChIKey: BMGWTCKQXQQFPX-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 0.00 Ų
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.81
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethyl-[6-[2-(1,1,1-trifluoropropan-2-yl)-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl]azanium?

The IUPAC name of trimethyl-[6-[2-(1,1,1-trifluoropropan-2-yl)-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl]azanium (CID 177476594) is trimethyl-[6-[2-(1,1,1-trifluoropropan-2-yl)-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl]azanium.

What is the SMILES notation for trimethyl-[6-[2-(1,1,1-trifluoropropan-2-yl)-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl]azanium?

The canonical SMILES for trimethyl-[6-[2-(1,1,1-trifluoropropan-2-yl)-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl]azanium is CC(c1ccc2c(c1)C(CCCCCC[N+](C)(C)C)(CCCCCC[N+](C)(C)C)c1ccccc1-2)C(F)(F)F.

What is the InChIKey of trimethyl-[6-[2-(1,1,1-trifluoropropan-2-yl)-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl]azanium?

The InChIKey is BMGWTCKQXQQFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53F3N2/c1-27(34(35,36)37)28-20-21-30-29-18-12-13-19-31(29)33(32(30)26-28,22-14-8-10-16-24-38(2,3)4)23-15-9-11-17-25-39(5,6)7/h12-13,18-21,26-27H,8-11,14-17,22-25H2,1-7H3/q+2.

What are the key properties of trimethyl-[6-[2-(1,1,1-trifluoropropan-2-yl)-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl]azanium?

trimethyl-[6-[2-(1,1,1-trifluoropropan-2-yl)-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl]azanium has a molecular weight of 546.81 g/mol, XLogP of 8.93, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[6-[2-(1,1,1-trifluoropropan-2-yl)-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl]azanium is sourced from PubChem (CID 177476594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).