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

C35H47N2O2+ — CID 101131056

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

(R)-[(1S,2S,4S,5R)-1-[(2,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (PubChem CID 101131056) has the molecular formula C35H47N2O2+ and a molecular weight of 527.77 g/mol. Its IUPAC name is (R)-[(1S,2S,4S,5R)-1-[(2,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.

Molecular Properties

• Compound Name: (R)-[(1S,2S,4S,5R)-1-[(2,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
• PubChem CID: 101131056
• Molecular Formula: C35H47N2O2+
• Molecular Weight: 527.77 g/mol
• Exact Mass: 527.36
• IUPAC Name: (R)-[(1S,2S,4S,5R)-1-[(2,5-ditert-butyl-4-methoxyphenyl)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)c(OC)cc3C(C)(C)C)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
• InChI: InChI=1S/C35H47N2O2/c1-9-23-21-37(22-25-18-29(35(5,6)7)32(39-8)20-28(25)34(2,3)4)17-15-24(23)19-31(37)33(38)27-14-16-36-30-13-11-10-12-26(27)30/h9-14,16,18,20,23-24,31,33,38H,1,15,17,19,21-22H2,2-8H3/q+1/t23-,24-,31-,33+,37-/m0/s1
• InChIKey: HCLIHSVUOFIIKD-MNLQBRDESA-N
• XLogP: 7.48
• 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	527.77
LogP ≤ 5	7.48
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)-[(1S,2S,4S,5R)-1-[(2,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?

The IUPAC name of (R)-[(1S,2S,4S,5R)-1-[(2,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (CID 101131056) is (R)-[(1S,2S,4S,5R)-1-[(2,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.

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

The canonical SMILES for (R)-[(1S,2S,4S,5R)-1-[(2,5-ditert-butyl-4-methoxyphenyl)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)c(OC)cc3C(C)(C)C)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12.

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

The InChIKey is HCLIHSVUOFIIKD-MNLQBRDESA-N. The full InChI is InChI=1S/C35H47N2O2/c1-9-23-21-37(22-25-18-29(35(5,6)7)32(39-8)20-28(25)34(2,3)4)17-15-24(23)19-31(37)33(38)27-14-16-36-30-13-11-10-12-26(27)30/h9-14,16,18,20,23-24,31,33,38H,1,15,17,19,21-22H2,2-8H3/q+1/t23-,24-,31-,33+,37-/m0/s1.

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

(R)-[(1S,2S,4S,5R)-1-[(2,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol has a molecular weight of 527.77 g/mol, XLogP of 7.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[(1S,2S,4S,5R)-1-[(2,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is sourced from PubChem (CID 101131056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).