(R)-[5-ethenyl-1-[(3-ethoxy-4,5-dimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanolate;hydrochloride

C31H39ClN2O5 — CID 53377654

About (R)-[5-ethenyl-1-[(3-ethoxy-4,5-dimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanolate;hydrochloride

(R)-[5-ethenyl-1-[(3-ethoxy-4,5-dimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanolate;hydrochloride (PubChem CID 53377654) has the molecular formula C31H39ClN2O5 and a molecular weight of 555.12 g/mol. Its IUPAC name is (R)-[5-ethenyl-1-[(3-ethoxy-4,5-dimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanolate;hydrochloride.

Molecular Properties

• Compound Name: (R)-[5-ethenyl-1-[(3-ethoxy-4,5-dimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanolate;hydrochloride
• PubChem CID: 53377654
• Molecular Formula: C31H39ClN2O5
• Molecular Weight: 555.12 g/mol
• Exact Mass: 554.25
• IUPAC Name: (R)-[5-ethenyl-1-[(3-ethoxy-4,5-dimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanolate;hydrochloride
• SMILES: C=CC1C[N+]2(Cc3cc(OC)c(OC)c(OCC)c3)CCC1CC2[C@H]([O-])c1ccnc2ccc(OC)cc12.Cl
• InChI: InChI=1S/C31H38N2O5.ClH/c1-6-21-19-33(18-20-14-28(36-4)31(37-5)29(15-20)38-7-2)13-11-22(21)16-27(33)30(34)24-10-12-32-26-9-8-23(35-3)17-25(24)26;/h6,8-10,12,14-15,17,21-22,27,30H,1,7,11,13,16,18-19H2,2-5H3;1H/t21?,22?,27?,30-,33?;/m1./s1
• InChIKey: QJFKBYDBMLROHE-ZRDXNLROSA-N
• XLogP: 5.09
• TPSA: 72.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.12
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-[5-ethenyl-1-[(3-ethoxy-4,5-dimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanolate;hydrochloride?

The IUPAC name of (R)-[5-ethenyl-1-[(3-ethoxy-4,5-dimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanolate;hydrochloride (CID 53377654) is (R)-[5-ethenyl-1-[(3-ethoxy-4,5-dimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanolate;hydrochloride.

What is the SMILES notation for (R)-[5-ethenyl-1-[(3-ethoxy-4,5-dimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanolate;hydrochloride?

The canonical SMILES for (R)-[5-ethenyl-1-[(3-ethoxy-4,5-dimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanolate;hydrochloride is C=CC1C[N+]2(Cc3cc(OC)c(OC)c(OCC)c3)CCC1CC2[C@H]([O-])c1ccnc2ccc(OC)cc12.Cl.

What is the InChIKey of (R)-[5-ethenyl-1-[(3-ethoxy-4,5-dimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanolate;hydrochloride?

The InChIKey is QJFKBYDBMLROHE-ZRDXNLROSA-N. The full InChI is InChI=1S/C31H38N2O5.ClH/c1-6-21-19-33(18-20-14-28(36-4)31(37-5)29(15-20)38-7-2)13-11-22(21)16-27(33)30(34)24-10-12-32-26-9-8-23(35-3)17-25(24)26;/h6,8-10,12,14-15,17,21-22,27,30H,1,7,11,13,16,18-19H2,2-5H3;1H/t21?,22?,27?,30-,33?;/m1./s1.

What are the key properties of (R)-[5-ethenyl-1-[(3-ethoxy-4,5-dimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanolate;hydrochloride?

(R)-[5-ethenyl-1-[(3-ethoxy-4,5-dimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanolate;hydrochloride has a molecular weight of 555.12 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[5-ethenyl-1-[(3-ethoxy-4,5-dimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanolate;hydrochloride is sourced from PubChem (CID 53377654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).