4-[(S)-butoxy-[(2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol bromide

C38H53BrN2O2 — CID 71698090

About 4-[(S)-butoxy-[(2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol bromide

4-[(S)-butoxy-[(2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol bromide (PubChem CID 71698090) has the molecular formula C38H53BrN2O2 and a molecular weight of 649.76 g/mol. Its IUPAC name is 4-[(S)-butoxy-[(2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol bromide.

Molecular Properties

• Compound Name: 4-[(S)-butoxy-[(2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol bromide
• PubChem CID: 71698090
• Molecular Formula: C38H53BrN2O2
• Molecular Weight: 649.76 g/mol
• Exact Mass: 648.33
• IUPAC Name: 4-[(S)-butoxy-[(2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol bromide
• 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](OCCCC)c1ccnc2ccc(O)cc12.[Br-]
• InChI: InChI=1S/C38H52N2O2.BrH/c1-9-11-18-42-36(32-14-16-39-34-13-12-31(41)23-33(32)34)35-21-28-15-17-40(35,25-27(28)10-2)24-26-19-29(37(3,4)5)22-30(20-26)38(6,7)8;/h10,12-14,16,19-20,22-23,27-28,35-36H,2,9,11,15,17-18,21,24-25H2,1,3-8H3;1H/t27-,28-,35+,36-,40?;/m0./s1
• InChIKey: LTLKUNAQKITBLO-BWJJFNBSSA-N
• XLogP: 6.01
• TPSA: 42.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.76
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 4-[(S)-butoxy-[(2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol bromide?

The IUPAC name of 4-[(S)-butoxy-[(2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol bromide (CID 71698090) is 4-[(S)-butoxy-[(2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol bromide.

What is the SMILES notation for 4-[(S)-butoxy-[(2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol bromide?

The canonical SMILES for 4-[(S)-butoxy-[(2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol bromide 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](OCCCC)c1ccnc2ccc(O)cc12.[Br-].

What is the InChIKey of 4-[(S)-butoxy-[(2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol bromide?

The InChIKey is LTLKUNAQKITBLO-BWJJFNBSSA-N. The full InChI is InChI=1S/C38H52N2O2.BrH/c1-9-11-18-42-36(32-14-16-39-34-13-12-31(41)23-33(32)34)35-21-28-15-17-40(35,25-27(28)10-2)24-26-19-29(37(3,4)5)22-30(20-26)38(6,7)8;/h10,12-14,16,19-20,22-23,27-28,35-36H,2,9,11,15,17-18,21,24-25H2,1,3-8H3;1H/t27-,28-,35+,36-,40?;/m0./s1.

What are the key properties of 4-[(S)-butoxy-[(2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol bromide?

4-[(S)-butoxy-[(2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol bromide has a molecular weight of 649.76 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(S)-butoxy-[(2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol bromide is sourced from PubChem (CID 71698090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).