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

C54H69N2O+ — CID 166444074

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

(S)-[(2R,4S,5R)-1-[[3,5-bis(3,5-ditert-butylphenyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (PubChem CID 166444074) has the molecular formula C54H69N2O+ and a molecular weight of 762.16 g/mol. Its IUPAC name is (S)-[(2R,4S,5R)-1-[[3,5-bis(3,5-ditert-butylphenyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.

Molecular Properties

• Compound Name: (S)-[(2R,4S,5R)-1-[[3,5-bis(3,5-ditert-butylphenyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
• PubChem CID: 166444074
• Molecular Formula: C54H69N2O+
• Molecular Weight: 762.16 g/mol
• Exact Mass: 761.54
• IUPAC Name: (S)-[(2R,4S,5R)-1-[[3,5-bis(3,5-ditert-butylphenyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
• SMILES: C=C[C@H]1C[N+]2(Cc3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
• InChI: InChI=1S/C54H69N2O/c1-14-36-34-56(22-20-37(36)30-49(56)50(57)47-19-21-55-48-18-16-15-17-46(47)48)33-35-23-38(40-26-42(51(2,3)4)31-43(27-40)52(5,6)7)25-39(24-35)41-28-44(53(8,9)10)32-45(29-41)54(11,12)13/h14-19,21,23-29,31-32,36-37,49-50,57H,1,20,22,30,33-34H2,2-13H3/q+1/t36-,37-,49+,50-,56?/m0/s1
• InChIKey: YKPHYOZTTINEMR-UKMOGBBKSA-N
• XLogP: 13.40
• TPSA: 33.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.16
LogP ≤ 5	13.40
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(3,5-ditert-butylphenyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?

The IUPAC name of (S)-[(2R,4S,5R)-1-[[3,5-bis(3,5-ditert-butylphenyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (CID 166444074) is (S)-[(2R,4S,5R)-1-[[3,5-bis(3,5-ditert-butylphenyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.

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

The canonical SMILES for (S)-[(2R,4S,5R)-1-[[3,5-bis(3,5-ditert-butylphenyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is C=C[C@H]1C[N+]2(Cc3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12.

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

The InChIKey is YKPHYOZTTINEMR-UKMOGBBKSA-N. The full InChI is InChI=1S/C54H69N2O/c1-14-36-34-56(22-20-37(36)30-49(56)50(57)47-19-21-55-48-18-16-15-17-46(47)48)33-35-23-38(40-26-42(51(2,3)4)31-43(27-40)52(5,6)7)25-39(24-35)41-28-44(53(8,9)10)32-45(29-41)54(11,12)13/h14-19,21,23-29,31-32,36-37,49-50,57H,1,20,22,30,33-34H2,2-13H3/q+1/t36-,37-,49+,50-,56?/m0/s1.

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

(S)-[(2R,4S,5R)-1-[[3,5-bis(3,5-ditert-butylphenyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol has a molecular weight of 762.16 g/mol, XLogP of 13.40, 7 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(3,5-ditert-butylphenyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is sourced from PubChem (CID 166444074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).