(R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanolate;hydrochloride

C35H35ClN2O2 — CID 53378098

About (R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanolate;hydrochloride

(R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanolate;hydrochloride (PubChem CID 53378098) has the molecular formula C35H35ClN2O2 and a molecular weight of 551.13 g/mol. Its IUPAC name is (R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanolate;hydrochloride.

Molecular Properties

• Compound Name: (R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanolate;hydrochloride
• PubChem CID: 53378098
• Molecular Formula: C35H35ClN2O2
• Molecular Weight: 551.13 g/mol
• Exact Mass: 550.24
• IUPAC Name: (R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanolate;hydrochloride
• SMILES: C=CC1C[N+]2(Cc3c4ccccc4cc4ccccc34)CCC1CC2[C@H]([O-])c1ccnc2ccc(OC)cc12.Cl
• InChI: InChI=1S/C35H34N2O2.ClH/c1-3-23-21-37(22-32-28-10-6-4-8-25(28)18-26-9-5-7-11-29(26)32)17-15-24(23)19-34(37)35(38)30-14-16-36-33-13-12-27(39-2)20-31(30)33;/h3-14,16,18,20,23-24,34-35H,1,15,17,19,21-22H2,2H3;1H/t23?,24?,34?,35-,37?;/m1./s1
• InChIKey: HNSOCWPOGNCZBC-SNHHGDPKSA-N
• XLogP: 6.98
• TPSA: 45.18 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.13
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanolate;hydrochloride?

The IUPAC name of (R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanolate;hydrochloride (CID 53378098) is (R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanolate;hydrochloride.

What is the SMILES notation for (R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanolate;hydrochloride?

The canonical SMILES for (R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanolate;hydrochloride is C=CC1C[N+]2(Cc3c4ccccc4cc4ccccc34)CCC1CC2[C@H]([O-])c1ccnc2ccc(OC)cc12.Cl.

What is the InChIKey of (R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanolate;hydrochloride?

The InChIKey is HNSOCWPOGNCZBC-SNHHGDPKSA-N. The full InChI is InChI=1S/C35H34N2O2.ClH/c1-3-23-21-37(22-32-28-10-6-4-8-25(28)18-26-9-5-7-11-29(26)32)17-15-24(23)19-34(37)35(38)30-14-16-36-33-13-12-27(39-2)20-31(30)33;/h3-14,16,18,20,23-24,34-35H,1,15,17,19,21-22H2,2H3;1H/t23?,24?,34?,35-,37?;/m1./s1.

What are the key properties of (R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanolate;hydrochloride?

(R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanolate;hydrochloride has a molecular weight of 551.13 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanolate;hydrochloride is sourced from PubChem (CID 53378098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).