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

C34H45N2O+ — CID 102298878

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

(S)-[(1S,2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (PubChem CID 102298878) has the molecular formula C34H45N2O+ and a molecular weight of 497.75 g/mol. Its IUPAC name is (S)-[(1S,2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.

Molecular Properties

• Compound Name: (S)-[(1S,2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
• PubChem CID: 102298878
• Molecular Formula: C34H45N2O+
• Molecular Weight: 497.75 g/mol
• Exact Mass: 497.35
• IUPAC Name: (S)-[(1S,2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
• SMILES: C=C[C@H]1C[N@+]2(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
• InChI: InChI=1S/C34H45N2O/c1-8-24-22-36(21-23-17-26(33(2,3)4)20-27(18-23)34(5,6)7)16-14-25(24)19-31(36)32(37)29-13-15-35-30-12-10-9-11-28(29)30/h8-13,15,17-18,20,24-25,31-32,37H,1,14,16,19,21-22H2,2-7H3/q+1/t24-,25-,31+,32-,36+/m0/s1
• InChIKey: HQLLQBJAIBYYDX-PDKPTAIOSA-N
• XLogP: 7.47
• TPSA: 33.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.75
LogP ≤ 5	7.47
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)-[(1S,2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?

The IUPAC name of (S)-[(1S,2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (CID 102298878) is (S)-[(1S,2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.

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

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

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

The InChIKey is HQLLQBJAIBYYDX-PDKPTAIOSA-N. The full InChI is InChI=1S/C34H45N2O/c1-8-24-22-36(21-23-17-26(33(2,3)4)20-27(18-23)34(5,6)7)16-14-25(24)19-31(36)32(37)29-13-15-35-30-12-10-9-11-28(29)30/h8-13,15,17-18,20,24-25,31-32,37H,1,14,16,19,21-22H2,2-7H3/q+1/t24-,25-,31+,32-,36+/m0/s1.

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

(S)-[(1S,2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol has a molecular weight of 497.75 g/mol, XLogP of 7.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-[(1S,2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is sourced from PubChem (CID 102298878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).