(R)-[(2S,4R,5R)-1-(acridin-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

C34H34N3O2+ — CID 118198883

About (R)-[(2S,4R,5R)-1-(acridin-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

(R)-[(2S,4R,5R)-1-(acridin-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (PubChem CID 118198883) has the molecular formula C34H34N3O2+ and a molecular weight of 516.67 g/mol. Its IUPAC name is (R)-[(2S,4R,5R)-1-(acridin-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

• Compound Name: (R)-[(2S,4R,5R)-1-(acridin-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
• PubChem CID: 118198883
• Molecular Formula: C34H34N3O2+
• Molecular Weight: 516.67 g/mol
• Exact Mass: 516.26
• IUPAC Name: (R)-[(2S,4R,5R)-1-(acridin-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
• SMILES: C=C[C@H]1C[N+]2(Cc3c4ccccc4nc4ccccc34)CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C34H34N3O2/c1-3-22-20-37(21-29-25-8-4-6-10-31(25)36-32-11-7-5-9-26(29)32)17-15-23(22)18-33(37)34(38)27-14-16-35-30-13-12-24(39-2)19-28(27)30/h3-14,16,19,22-23,33-34,38H,1,15,17-18,20-21H2,2H3/q+1/t22-,23+,33-,34+,37?/m0/s1
• InChIKey: KYDCUUUVEXDDEQ-VKWZMPLPSA-N
• XLogP: 6.59
• TPSA: 55.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.67
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-[(2S,4R,5R)-1-(acridin-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The IUPAC name of (R)-[(2S,4R,5R)-1-(acridin-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (CID 118198883) is (R)-[(2S,4R,5R)-1-(acridin-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

What is the SMILES notation for (R)-[(2S,4R,5R)-1-(acridin-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The canonical SMILES for (R)-[(2S,4R,5R)-1-(acridin-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is C=C[C@H]1C[N+]2(Cc3c4ccccc4nc4ccccc34)CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.

What is the InChIKey of (R)-[(2S,4R,5R)-1-(acridin-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The InChIKey is KYDCUUUVEXDDEQ-VKWZMPLPSA-N. The full InChI is InChI=1S/C34H34N3O2/c1-3-22-20-37(21-29-25-8-4-6-10-31(25)36-32-11-7-5-9-26(29)32)17-15-23(22)18-33(37)34(38)27-14-16-35-30-13-12-24(39-2)19-28(27)30/h3-14,16,19,22-23,33-34,38H,1,15,17-18,20-21H2,2H3/q+1/t22-,23+,33-,34+,37?/m0/s1.

What are the key properties of (R)-[(2S,4R,5R)-1-(acridin-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

(R)-[(2S,4R,5R)-1-(acridin-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol has a molecular weight of 516.67 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[(2S,4R,5R)-1-(acridin-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 118198883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).