(S)-[(2R,4S,5R)-5-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide

C27H30BrF3N2O — CID 50922966

About (S)-[(2R,4S,5R)-5-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide

(S)-[(2R,4S,5R)-5-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide (PubChem CID 50922966) has the molecular formula C27H30BrF3N2O and a molecular weight of 535.45 g/mol. Its IUPAC name is (S)-[(2R,4S,5R)-5-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide.

Molecular Properties

• Compound Name: (S)-[(2R,4S,5R)-5-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide
• PubChem CID: 50922966
• Molecular Formula: C27H30BrF3N2O
• Molecular Weight: 535.45 g/mol
• Exact Mass: 534.15
• IUPAC Name: (S)-[(2R,4S,5R)-5-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide
• SMILES: CC[C@H]1C[N+]2(Cc3cccc(C(F)(F)F)c3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12.[Br-]
• InChI: InChI=1S/C27H30F3N2O.BrH/c1-2-19-17-32(16-18-6-5-7-21(14-18)27(28,29)30)13-11-20(19)15-25(32)26(33)23-10-12-31-24-9-4-3-8-22(23)24;/h3-10,12,14,19-20,25-26,33H,2,11,13,15-17H2,1H3;1H/q+1;/p-1/t19-,20-,25+,26-,32?;/m0./s1
• InChIKey: XRGYUBLNJHUMNI-KFGLDPKJSA-M
• XLogP: 3.13
• TPSA: 33.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.45
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (S)-[(2R,4S,5R)-5-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide?

The IUPAC name of (S)-[(2R,4S,5R)-5-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide (CID 50922966) is (S)-[(2R,4S,5R)-5-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide.

What is the SMILES notation for (S)-[(2R,4S,5R)-5-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide?

The canonical SMILES for (S)-[(2R,4S,5R)-5-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide is CC[C@H]1C[N+]2(Cc3cccc(C(F)(F)F)c3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12.[Br-].

What is the InChIKey of (S)-[(2R,4S,5R)-5-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide?

The InChIKey is XRGYUBLNJHUMNI-KFGLDPKJSA-M. The full InChI is InChI=1S/C27H30F3N2O.BrH/c1-2-19-17-32(16-18-6-5-7-21(14-18)27(28,29)30)13-11-20(19)15-25(32)26(33)23-10-12-31-24-9-4-3-8-22(23)24;/h3-10,12,14,19-20,25-26,33H,2,11,13,15-17H2,1H3;1H/q+1;/p-1/t19-,20-,25+,26-,32?;/m0./s1.

What are the key properties of (S)-[(2R,4S,5R)-5-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide?

(S)-[(2R,4S,5R)-5-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide has a molecular weight of 535.45 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-[(2R,4S,5R)-5-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide is sourced from PubChem (CID 50922966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).