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

C35H46N2O2 — CID 10346798

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

(R)-[(1R,2S,4R,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanolate (PubChem CID 10346798) has the molecular formula C35H46N2O2 and a molecular weight of 526.77 g/mol. Its IUPAC name is (R)-[(1R,2S,4R,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanolate.

Molecular Properties

• Compound Name: (R)-[(1R,2S,4R,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanolate
• PubChem CID: 10346798
• Molecular Formula: C35H46N2O2
• Molecular Weight: 526.77 g/mol
• Exact Mass: 526.36
• IUPAC Name: (R)-[(1R,2S,4R,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanolate
• SMILES: C=C[C@H]1C[N@@+]2(Cc3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)CC[C@@H]1C[C@H]2[C@H]([O-])c1ccnc2ccccc12
• InChI: InChI=1S/C35H46N2O2/c1-9-24-22-37(21-23-18-28(34(2,3)4)33(39-8)29(19-23)35(5,6)7)17-15-25(24)20-31(37)32(38)27-14-16-36-30-13-11-10-12-26(27)30/h9-14,16,18-19,24-25,31-32H,1,15,17,20-22H2,2-8H3/t24-,25+,31-,32+,37-/m0/s1
• InChIKey: XRVDMTJSDOHQIB-YOOVZEQISA-N
• XLogP: 6.85
• TPSA: 45.18 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.77
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
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)-[(1R,2S,4R,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanolate?

The IUPAC name of (R)-[(1R,2S,4R,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanolate (CID 10346798) is (R)-[(1R,2S,4R,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanolate.

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

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

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

The InChIKey is XRVDMTJSDOHQIB-YOOVZEQISA-N. The full InChI is InChI=1S/C35H46N2O2/c1-9-24-22-37(21-23-18-28(34(2,3)4)33(39-8)29(19-23)35(5,6)7)17-15-25(24)20-31(37)32(38)27-14-16-36-30-13-11-10-12-26(27)30/h9-14,16,18-19,24-25,31-32H,1,15,17,20-22H2,2-8H3/t24-,25+,31-,32+,37-/m0/s1.

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

(R)-[(1R,2S,4R,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanolate has a molecular weight of 526.77 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[(1R,2S,4R,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanolate is sourced from PubChem (CID 10346798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).