4-[(S)-[5-ethenyl-1-[[4-(2-methylpropoxy)-3,5-diphenylphenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol

C42H45N2O3+ — CID 149242996

About 4-[(S)-[5-ethenyl-1-[[4-(2-methylpropoxy)-3,5-diphenylphenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol

4-[(S)-[5-ethenyl-1-[[4-(2-methylpropoxy)-3,5-diphenylphenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol (PubChem CID 149242996) has the molecular formula C42H45N2O3+ and a molecular weight of 625.83 g/mol. Its IUPAC name is 4-[(S)-[5-ethenyl-1-[[4-(2-methylpropoxy)-3,5-diphenylphenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol.

Molecular Properties

• Compound Name: 4-[(S)-[5-ethenyl-1-[[4-(2-methylpropoxy)-3,5-diphenylphenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol
• PubChem CID: 149242996
• Molecular Formula: C42H45N2O3+
• Molecular Weight: 625.83 g/mol
• Exact Mass: 625.34
• IUPAC Name: 4-[(S)-[5-ethenyl-1-[[4-(2-methylpropoxy)-3,5-diphenylphenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol
• SMILES: C=CC1C[N+]2(Cc3cc(-c4ccccc4)c(OCC(C)C)c(-c4ccccc4)c3)CCC1CC2[C@@H](O)c1ccnc2ccc(O)cc12
• InChI: InChI=1S/C42H44N2O3/c1-4-30-26-44(20-18-33(30)23-40(44)41(46)35-17-19-43-39-16-15-34(45)24-38(35)39)25-29-21-36(31-11-7-5-8-12-31)42(47-27-28(2)3)37(22-29)32-13-9-6-10-14-32/h4-17,19,21-22,24,28,30,33,40-41,46H,1,18,20,23,25-27H2,2-3H3/p+1/t30?,33?,40?,41-,44?/m0/s1
• InChIKey: BFACZRYDEGRFKD-YVTWOJEGSA-O
• XLogP: 8.95
• TPSA: 62.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.83
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 4-[(S)-[5-ethenyl-1-[[4-(2-methylpropoxy)-3,5-diphenylphenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol?

The IUPAC name of 4-[(S)-[5-ethenyl-1-[[4-(2-methylpropoxy)-3,5-diphenylphenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol (CID 149242996) is 4-[(S)-[5-ethenyl-1-[[4-(2-methylpropoxy)-3,5-diphenylphenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol.

What is the SMILES notation for 4-[(S)-[5-ethenyl-1-[[4-(2-methylpropoxy)-3,5-diphenylphenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol?

The canonical SMILES for 4-[(S)-[5-ethenyl-1-[[4-(2-methylpropoxy)-3,5-diphenylphenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol is C=CC1C[N+]2(Cc3cc(-c4ccccc4)c(OCC(C)C)c(-c4ccccc4)c3)CCC1CC2[C@@H](O)c1ccnc2ccc(O)cc12.

What is the InChIKey of 4-[(S)-[5-ethenyl-1-[[4-(2-methylpropoxy)-3,5-diphenylphenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol?

The InChIKey is BFACZRYDEGRFKD-YVTWOJEGSA-O. The full InChI is InChI=1S/C42H44N2O3/c1-4-30-26-44(20-18-33(30)23-40(44)41(46)35-17-19-43-39-16-15-34(45)24-38(35)39)25-29-21-36(31-11-7-5-8-12-31)42(47-27-28(2)3)37(22-29)32-13-9-6-10-14-32/h4-17,19,21-22,24,28,30,33,40-41,46H,1,18,20,23,25-27H2,2-3H3/p+1/t30?,33?,40?,41-,44?/m0/s1.

What are the key properties of 4-[(S)-[5-ethenyl-1-[[4-(2-methylpropoxy)-3,5-diphenylphenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol?

4-[(S)-[5-ethenyl-1-[[4-(2-methylpropoxy)-3,5-diphenylphenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol has a molecular weight of 625.83 g/mol, XLogP of 8.95, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(S)-[5-ethenyl-1-[[4-(2-methylpropoxy)-3,5-diphenylphenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol is sourced from PubChem (CID 149242996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).