bis((R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol);carbanide;bis((S)-[5-ethenyl-1-(naphthalen-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol);(R)-[5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

C147H169F3N10O8 — CID 159784727

About bis((R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol);carbanide;bis((S)-[5-ethenyl-1-(naphthalen-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol);(R)-[5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

bis((R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol);carbanide;bis((S)-[5-ethenyl-1-(naphthalen-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol);(R)-[5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (PubChem CID 159784727) has the molecular formula C147H169F3N10O8 and a molecular weight of 2261.02 g/mol. Its IUPAC name is bis((R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol);carbanide;bis((S)-[5-ethenyl-1-(naphthalen-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol);(R)-[5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

• Compound Name: bis((R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol);carbanide;bis((S)-[5-ethenyl-1-(naphthalen-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol);(R)-[5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
• PubChem CID: 159784727
• Molecular Formula: C147H169F3N10O8
• Molecular Weight: 2261.02 g/mol
• Exact Mass: 2259.31
• IUPAC Name: bis((R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol);carbanide;bis((S)-[5-ethenyl-1-(naphthalen-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol);(R)-[5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
• SMILES: C=CC1C[N+]2(Cc3ccc(C(F)(F)F)cc3)CCC1CC2[C@H](O)c1ccnc2ccc(OC)cc12.C=CC1C[N+]2(Cc3ccc4ccccc4c3)CCC1CC2[C@@H](O)c1ccnc2ccccc12.C=CC1C[N+]2(Cc3ccc4ccccc4c3)CCC1CC2[C@@H](O)c1ccnc2ccccc12.C=CC1C[N+]2(Cc3ccccc3)CCC1CC2[C@H](O)c1ccnc2ccc(OC)cc12.C=CC1C[N+]2(Cc3ccccc3)CCC1CC2[C@H](O)c1ccnc2ccc(OC)cc12.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-]
• InChI: InChI=1S/2C30H31N2O.C28H30F3N2O2.2C27H31N2O2.5CH3/c2*1-2-22-20-32(19-21-11-12-23-7-3-4-8-24(23)17-21)16-14-25(22)18-29(32)30(33)27-13-15-31-28-10-6-5-9-26(27)28;1-3-19-17-33(16-18-4-6-21(7-5-18)28(29,30)31)13-11-20(19)14-26(33)27(34)23-10-12-32-25-9-8-22(35-2)15-24(23)25;2*1-3-20-18-29(17-19-7-5-4-6-8-19)14-12-21(20)15-26(29)27(30)23-11-13-28-25-10-9-22(31-2)16-24(23)25;;;;;/h2*2-13,15,17,22,25,29-30,33H,1,14,16,18-20H2;3-10,12,15,19-20,26-27,34H,1,11,13-14,16-17H2,2H3;2*3-11,13,16,20-21,26-27,30H,1,12,14-15,17-18H2,2H3;5*1H3/q5*+1;5*-1/t2*22?,25?,29?,30-,32?;19?,20?,26?,27-,33?;2*20?,21?,26?,27-,29?;;;;;/m00111...../s1
• InChIKey: NHUPPSZJTMUQCH-ZUQFLOFRSA-N
• XLogP: 30.00
• TPSA: 193.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2261.02
LogP ≤ 5	30.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol);carbanide;bis((S)-[5-ethenyl-1-(naphthalen-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol);(R)-[5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The IUPAC name of bis((R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol);carbanide;bis((S)-[5-ethenyl-1-(naphthalen-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol);(R)-[5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (CID 159784727) is bis((R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol);carbanide;bis((S)-[5-ethenyl-1-(naphthalen-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol);(R)-[5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

What is the SMILES notation for bis((R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol);carbanide;bis((S)-[5-ethenyl-1-(naphthalen-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol);(R)-[5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The canonical SMILES for bis((R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol);carbanide;bis((S)-[5-ethenyl-1-(naphthalen-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol);(R)-[5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is C=CC1C[N+]2(Cc3ccc(C(F)(F)F)cc3)CCC1CC2[C@H](O)c1ccnc2ccc(OC)cc12.C=CC1C[N+]2(Cc3ccc4ccccc4c3)CCC1CC2[C@@H](O)c1ccnc2ccccc12.C=CC1C[N+]2(Cc3ccc4ccccc4c3)CCC1CC2[C@@H](O)c1ccnc2ccccc12.C=CC1C[N+]2(Cc3ccccc3)CCC1CC2[C@H](O)c1ccnc2ccc(OC)cc12.C=CC1C[N+]2(Cc3ccccc3)CCC1CC2[C@H](O)c1ccnc2ccc(OC)cc12.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].

What is the InChIKey of bis((R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol);carbanide;bis((S)-[5-ethenyl-1-(naphthalen-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol);(R)-[5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The InChIKey is NHUPPSZJTMUQCH-ZUQFLOFRSA-N. The full InChI is InChI=1S/2C30H31N2O.C28H30F3N2O2.2C27H31N2O2.5CH3/c2*1-2-22-20-32(19-21-11-12-23-7-3-4-8-24(23)17-21)16-14-25(22)18-29(32)30(33)27-13-15-31-28-10-6-5-9-26(27)28;1-3-19-17-33(16-18-4-6-21(7-5-18)28(29,30)31)13-11-20(19)14-26(33)27(34)23-10-12-32-25-9-8-22(35-2)15-24(23)25;2*1-3-20-18-29(17-19-7-5-4-6-8-19)14-12-21(20)15-26(29)27(30)23-11-13-28-25-10-9-22(31-2)16-24(23)25;;;;;/h2*2-13,15,17,22,25,29-30,33H,1,14,16,18-20H2;3-10,12,15,19-20,26-27,34H,1,11,13-14,16-17H2,2H3;2*3-11,13,16,20-21,26-27,30H,1,12,14-15,17-18H2,2H3;5*1H3/q5*+1;5*-1/t2*22?,25?,29?,30-,32?;19?,20?,26?,27-,33?;2*20?,21?,26?,27-,29?;;;;;/m00111...../s1.

What are the key properties of bis((R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol);carbanide;bis((S)-[5-ethenyl-1-(naphthalen-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol);(R)-[5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

bis((R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol);carbanide;bis((S)-[5-ethenyl-1-(naphthalen-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol);(R)-[5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol has a molecular weight of 2261.02 g/mol, XLogP of 30.00, 28 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis((R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol);carbanide;bis((S)-[5-ethenyl-1-(naphthalen-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol);(R)-[5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 159784727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).