bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol);sulfuric acid;trihydrate

C38H52N4O9S — CID 76965645

About bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol);sulfuric acid;trihydrate

bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol);sulfuric acid;trihydrate (PubChem CID 76965645) has the molecular formula C38H52N4O9S and a molecular weight of 740.92 g/mol. Its IUPAC name is bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol);sulfuric acid;trihydrate.

Molecular Properties

• Compound Name: bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol);sulfuric acid;trihydrate
• PubChem CID: 76965645
• Molecular Formula: C38H52N4O9S
• Molecular Weight: 740.92 g/mol
• Exact Mass: 740.35
• IUPAC Name: bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol);sulfuric acid;trihydrate
• SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12.O.O.O.O=S(=O)(O)O
• InChI: InChI=1S/2C19H22N2O.H2O4S.3H2O/c2*1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;1-5(2,3)4;;;/h2*2-7,9,13-14,18-19,22H,1,8,10-12H2;(H2,1,2,3,4);3*1H2/t2*13-,14-,18-,19+;;;;/m00..../s1
• InChIKey: OURNGHKIKULCHM-DMMCLRCZSA-N
• XLogP: 3.20
• TPSA: 241.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.92
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol);sulfuric acid;trihydrate?

The IUPAC name of bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol);sulfuric acid;trihydrate (CID 76965645) is bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol);sulfuric acid;trihydrate.

What is the SMILES notation for bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol);sulfuric acid;trihydrate?

The canonical SMILES for bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol);sulfuric acid;trihydrate is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12.O.O.O.O=S(=O)(O)O.

What is the InChIKey of bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol);sulfuric acid;trihydrate?

The InChIKey is OURNGHKIKULCHM-DMMCLRCZSA-N. The full InChI is InChI=1S/2C19H22N2O.H2O4S.3H2O/c2*1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;1-5(2,3)4;;;/h2*2-7,9,13-14,18-19,22H,1,8,10-12H2;(H2,1,2,3,4);3*1H2/t2*13-,14-,18-,19+;;;;/m00..../s1.

What are the key properties of bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol);sulfuric acid;trihydrate?

bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol);sulfuric acid;trihydrate has a molecular weight of 740.92 g/mol, XLogP of 3.20, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol);sulfuric acid;trihydrate is sourced from PubChem (CID 76965645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).