(Z)-1-[(2S,4S,5R)-2-[(R)-benzoyloxy-(6-methoxyquinolin-4-yl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-1-yl]-2-phenylethenolate

C35H34N2O4 — CID 134874054

About (Z)-1-[(2S,4S,5R)-2-[(R)-benzoyloxy-(6-methoxyquinolin-4-yl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-1-yl]-2-phenylethenolate

(Z)-1-[(2S,4S,5R)-2-[(R)-benzoyloxy-(6-methoxyquinolin-4-yl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-1-yl]-2-phenylethenolate (PubChem CID 134874054) has the molecular formula C35H34N2O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is (Z)-1-[(2S,4S,5R)-2-[(R)-benzoyloxy-(6-methoxyquinolin-4-yl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-1-yl]-2-phenylethenolate.

Molecular Properties

• Compound Name: (Z)-1-[(2S,4S,5R)-2-[(R)-benzoyloxy-(6-methoxyquinolin-4-yl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-1-yl]-2-phenylethenolate
• PubChem CID: 134874054
• Molecular Formula: C35H34N2O4
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.25
• IUPAC Name: (Z)-1-[(2S,4S,5R)-2-[(R)-benzoyloxy-(6-methoxyquinolin-4-yl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-1-yl]-2-phenylethenolate
• SMILES: C=C[C@H]1C[N+]2(/C([O-])=C/c3ccccc3)CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccccc1)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C35H34N2O4/c1-3-25-23-37(33(38)20-24-10-6-4-7-11-24)19-17-27(25)21-32(37)34(41-35(39)26-12-8-5-9-13-26)29-16-18-36-31-15-14-28(40-2)22-30(29)31/h3-16,18,20,22,25,27,32,34H,1,17,19,21,23H2,2H3/b33-20-/t25-,27-,32-,34+,37?/m0/s1
• InChIKey: RTULFNPGTZCKFN-DFNZNANLSA-N
• XLogP: 5.91
• TPSA: 71.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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 (Z)-1-[(2S,4S,5R)-2-[(R)-benzoyloxy-(6-methoxyquinolin-4-yl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-1-yl]-2-phenylethenolate?

The IUPAC name of (Z)-1-[(2S,4S,5R)-2-[(R)-benzoyloxy-(6-methoxyquinolin-4-yl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-1-yl]-2-phenylethenolate (CID 134874054) is (Z)-1-[(2S,4S,5R)-2-[(R)-benzoyloxy-(6-methoxyquinolin-4-yl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-1-yl]-2-phenylethenolate.

What is the SMILES notation for (Z)-1-[(2S,4S,5R)-2-[(R)-benzoyloxy-(6-methoxyquinolin-4-yl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-1-yl]-2-phenylethenolate?

The canonical SMILES for (Z)-1-[(2S,4S,5R)-2-[(R)-benzoyloxy-(6-methoxyquinolin-4-yl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-1-yl]-2-phenylethenolate is C=C[C@H]1C[N+]2(/C([O-])=C/c3ccccc3)CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccccc1)c1ccnc2ccc(OC)cc12.

What is the InChIKey of (Z)-1-[(2S,4S,5R)-2-[(R)-benzoyloxy-(6-methoxyquinolin-4-yl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-1-yl]-2-phenylethenolate?

The InChIKey is RTULFNPGTZCKFN-DFNZNANLSA-N. The full InChI is InChI=1S/C35H34N2O4/c1-3-25-23-37(33(38)20-24-10-6-4-7-11-24)19-17-27(25)21-32(37)34(41-35(39)26-12-8-5-9-13-26)29-16-18-36-31-15-14-28(40-2)22-30(29)31/h3-16,18,20,22,25,27,32,34H,1,17,19,21,23H2,2H3/b33-20-/t25-,27-,32-,34+,37?/m0/s1.

What are the key properties of (Z)-1-[(2S,4S,5R)-2-[(R)-benzoyloxy-(6-methoxyquinolin-4-yl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-1-yl]-2-phenylethenolate?

(Z)-1-[(2S,4S,5R)-2-[(R)-benzoyloxy-(6-methoxyquinolin-4-yl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-1-yl]-2-phenylethenolate has a molecular weight of 546.67 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[(2S,4S,5R)-2-[(R)-benzoyloxy-(6-methoxyquinolin-4-yl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-1-yl]-2-phenylethenolate is sourced from PubChem (CID 134874054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).