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

C28H27BrF6N2O — CID 24766206

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

(S)-[(2R,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide (PubChem CID 24766206) has the molecular formula C28H27BrF6N2O and a molecular weight of 601.43 g/mol. Its IUPAC name is (S)-[(2R,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide.

Molecular Properties

• Compound Name: (S)-[(2R,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide
• PubChem CID: 24766206
• Molecular Formula: C28H27BrF6N2O
• Molecular Weight: 601.43 g/mol
• Exact Mass: 600.12
• IUPAC Name: (S)-[(2R,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide
• SMILES: C=C[C@H]1C[N+]2(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12.[Br-]
• InChI: InChI=1S/C28H27F6N2O.BrH/c1-2-18-16-36(15-17-11-20(27(29,30)31)14-21(12-17)28(32,33)34)10-8-19(18)13-25(36)26(37)23-7-9-35-24-6-4-3-5-22(23)24;/h2-7,9,11-12,14,18-19,25-26,37H,1,8,10,13,15-16H2;1H/q+1;/p-1/t18-,19-,25+,26-,36?;/m0./s1
• InChIKey: CLNARDUAXMLYOH-OQZJTWKOSA-M
• XLogP: 3.92
• TPSA: 33.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.43
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (S)-[(2R,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide (CID 24766206) is (S)-[(2R,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide.

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

The canonical SMILES for (S)-[(2R,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide is C=C[C@H]1C[N+]2(Cc3cc(C(F)(F)F)cc(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)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide?

The InChIKey is CLNARDUAXMLYOH-OQZJTWKOSA-M. The full InChI is InChI=1S/C28H27F6N2O.BrH/c1-2-18-16-36(15-17-11-20(27(29,30)31)14-21(12-17)28(32,33)34)10-8-19(18)13-25(36)26(37)23-7-9-35-24-6-4-3-5-22(23)24;/h2-7,9,11-12,14,18-19,25-26,37H,1,8,10,13,15-16H2;1H/q+1;/p-1/t18-,19-,25+,26-,36?;/m0./s1.

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

(S)-[(2R,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide has a molecular weight of 601.43 g/mol, XLogP of 3.92, 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)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide is sourced from PubChem (CID 24766206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).