1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-[(4-methylphenyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-methyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;tetrafluoride

C49H75F7N16 — CID 157374765

About 1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-[(4-methylphenyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-methyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;tetrafluoride

1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-[(4-methylphenyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-methyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;tetrafluoride (PubChem CID 157374765) has the molecular formula C49H75F7N16 and a molecular weight of 1021.24 g/mol. Its IUPAC name is 1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-[(4-methylphenyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-methyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;tetrafluoride.

Molecular Properties

• Compound Name: 1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-[(4-methylphenyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-methyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;tetrafluoride
• PubChem CID: 157374765
• Molecular Formula: C49H75F7N16
• Molecular Weight: 1021.24 g/mol
• Exact Mass: 1020.62
• IUPAC Name: 1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-[(4-methylphenyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-methyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;tetrafluoride
• SMILES: C[N+]12CN3CN(CN(C3)C1)C2.Cc1cc(C[N+]23CN4CN(CN(C4)C2)C3)cc(C(F)(F)F)c1.Cc1ccc(C[N+]23CN4CN(CN(C4)C2)C3)cc1.[F-].[F-].[F-].[F-].c1ccc(C[N+]23CN4CN(CN(C4)C2)C3)cc1
• InChI: InChI=1S/C15H20F3N4.C14H21N4.C13H19N4.C7H15N4.4FH/c1-12-2-13(4-14(3-12)15(16,17)18)5-22-9-19-6-20(10-22)8-21(7-19)11-22;1-13-2-4-14(5-3-13)6-18-10-15-7-16(11-18)9-17(8-15)12-18;1-2-4-13(5-3-1)6-17-10-14-7-15(11-17)9-16(8-14)12-17;1-11-5-8-2-9(6-11)4-10(3-8)7-11;;;;/h2-4H,5-11H2,1H3;2-5H,6-12H2,1H3;1-5H,6-12H2;2-7H2,1H3;4*1H/q4*+1;;;;/p-4
• InChIKey: BKEOIBTXEYJQNL-UHFFFAOYSA-J
• XLogP: -9.14
• TPSA: 38.88 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.24
LogP ≤ 5	-9.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-[(4-methylphenyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-methyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;tetrafluoride?

The IUPAC name of 1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-[(4-methylphenyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-methyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;tetrafluoride (CID 157374765) is 1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-[(4-methylphenyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-methyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;tetrafluoride.

What is the SMILES notation for 1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-[(4-methylphenyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-methyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;tetrafluoride?

The canonical SMILES for 1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-[(4-methylphenyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-methyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;tetrafluoride is C[N+]12CN3CN(CN(C3)C1)C2.Cc1cc(C[N+]23CN4CN(CN(C4)C2)C3)cc(C(F)(F)F)c1.Cc1ccc(C[N+]23CN4CN(CN(C4)C2)C3)cc1.[F-].[F-].[F-].[F-].c1ccc(C[N+]23CN4CN(CN(C4)C2)C3)cc1.

What is the InChIKey of 1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-[(4-methylphenyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-methyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;tetrafluoride?

The InChIKey is BKEOIBTXEYJQNL-UHFFFAOYSA-J. The full InChI is InChI=1S/C15H20F3N4.C14H21N4.C13H19N4.C7H15N4.4FH/c1-12-2-13(4-14(3-12)15(16,17)18)5-22-9-19-6-20(10-22)8-21(7-19)11-22;1-13-2-4-14(5-3-13)6-18-10-15-7-16(11-18)9-17(8-15)12-18;1-2-4-13(5-3-1)6-17-10-14-7-15(11-17)9-16(8-14)12-17;1-11-5-8-2-9(6-11)4-10(3-8)7-11;;;;/h2-4H,5-11H2,1H3;2-5H,6-12H2,1H3;1-5H,6-12H2;2-7H2,1H3;4*1H/q4*+1;;;;/p-4.

What are the key properties of 1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-[(4-methylphenyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-methyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;tetrafluoride?

1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-[(4-methylphenyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-methyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;tetrafluoride has a molecular weight of 1021.24 g/mol, XLogP of -9.14, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-[(4-methylphenyl)methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-methyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;tetrafluoride is sourced from PubChem (CID 157374765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).