(R)-[(2R,4R,5S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

C29H29F6N2O2+ — CID 156594779

About (R)-[(2R,4R,5S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

(R)-[(2R,4R,5S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (PubChem CID 156594779) has the molecular formula C29H29F6N2O2+ and a molecular weight of 551.55 g/mol. Its IUPAC name is (R)-[(2R,4R,5S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

• Compound Name: (R)-[(2R,4R,5S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
• PubChem CID: 156594779
• Molecular Formula: C29H29F6N2O2+
• Molecular Weight: 551.55 g/mol
• Exact Mass: 551.21
• IUPAC Name: (R)-[(2R,4R,5S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
• 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)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C29H29F6N2O2/c1-3-18-16-37(15-17-10-20(28(30,31)32)13-21(11-17)29(33,34)35)9-7-19(18)12-26(37)27(38)23-6-8-36-25-5-4-22(39-2)14-24(23)25/h3-6,8,10-11,13-14,18-19,26-27,38H,1,7,9,12,15-16H2,2H3/q+1/t18-,19-,26-,27-,37?/m1/s1
• InChIKey: OBQCNRNVWBMHOZ-AXHYOCCWSA-N
• XLogP: 6.93
• TPSA: 42.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.55
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (R)-[(2R,4R,5S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The IUPAC name of (R)-[(2R,4R,5S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (CID 156594779) is (R)-[(2R,4R,5S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

What is the SMILES notation for (R)-[(2R,4R,5S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The canonical SMILES for (R)-[(2R,4R,5S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol 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)c1ccnc2ccc(OC)cc12.

What is the InChIKey of (R)-[(2R,4R,5S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The InChIKey is OBQCNRNVWBMHOZ-AXHYOCCWSA-N. The full InChI is InChI=1S/C29H29F6N2O2/c1-3-18-16-37(15-17-10-20(28(30,31)32)13-21(11-17)29(33,34)35)9-7-19(18)12-26(37)27(38)23-6-8-36-25-5-4-22(39-2)14-24(23)25/h3-6,8,10-11,13-14,18-19,26-27,38H,1,7,9,12,15-16H2,2H3/q+1/t18-,19-,26-,27-,37?/m1/s1.

What are the key properties of (R)-[(2R,4R,5S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

(R)-[(2R,4R,5S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol has a molecular weight of 551.55 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[(2R,4R,5S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 156594779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).