1-[(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane;methanol;bromide

C18H18BrF7N2O — CID 139176901

About 1-[(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane;methanol;bromide

1-[(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane;methanol;bromide (PubChem CID 139176901) has the molecular formula C18H18BrF7N2O and a molecular weight of 491.25 g/mol. Its IUPAC name is 1-[(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane;methanol;bromide.

Molecular Properties

• Compound Name: 1-[(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane;methanol;bromide
• PubChem CID: 139176901
• Molecular Formula: C18H18BrF7N2O
• Molecular Weight: 491.25 g/mol
• Exact Mass: 490.05
• IUPAC Name: 1-[(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane;methanol;bromide
• SMILES: CO.Fc1c(F)c(F)c2c(F)c(C[N+]34CCN(CC3)CC4)c(F)c(F)c2c1F.[Br-]
• InChI: InChI=1S/C17H14F7N2.CH4O.BrH/c18-11-8(7-26-4-1-25(2-5-26)3-6-26)12(19)13(20)10-9(11)14(21)16(23)17(24)15(10)22;1-2;/h1-7H2;2H,1H3;1H/q+1;;/p-1
• InChIKey: UCCTWNNUJIBOEO-UHFFFAOYSA-M
• XLogP: 0.07
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.25
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane;methanol;bromide?

The IUPAC name of 1-[(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane;methanol;bromide (CID 139176901) is 1-[(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane;methanol;bromide.

What is the SMILES notation for 1-[(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane;methanol;bromide?

The canonical SMILES for 1-[(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane;methanol;bromide is CO.Fc1c(F)c(F)c2c(F)c(C[N+]34CCN(CC3)CC4)c(F)c(F)c2c1F.[Br-].

What is the InChIKey of 1-[(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane;methanol;bromide?

The InChIKey is UCCTWNNUJIBOEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14F7N2.CH4O.BrH/c18-11-8(7-26-4-1-25(2-5-26)3-6-26)12(19)13(20)10-9(11)14(21)16(23)17(24)15(10)22;1-2;/h1-7H2;2H,1H3;1H/q+1;;/p-1.

What are the key properties of 1-[(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane;methanol;bromide?

1-[(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane;methanol;bromide has a molecular weight of 491.25 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane;methanol;bromide is sourced from PubChem (CID 139176901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).