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

C33H32N3O+ — CID 11135529

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

(R)-[(2S,4S,5R)-1-(acridin-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (PubChem CID 11135529) has the molecular formula C33H32N3O+ and a molecular weight of 486.64 g/mol. Its IUPAC name is (R)-[(2S,4S,5R)-1-(acridin-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.

Molecular Properties

• Compound Name: (R)-[(2S,4S,5R)-1-(acridin-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
• PubChem CID: 11135529
• Molecular Formula: C33H32N3O+
• Molecular Weight: 486.64 g/mol
• Exact Mass: 486.25
• IUPAC Name: (R)-[(2S,4S,5R)-1-(acridin-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
• SMILES: C=C[C@H]1C[N+]2(Cc3c4ccccc4nc4ccccc34)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
• InChI: InChI=1S/C33H32N3O/c1-2-22-20-36(21-28-25-10-4-7-13-30(25)35-31-14-8-5-11-26(28)31)18-16-23(22)19-32(36)33(37)27-15-17-34-29-12-6-3-9-24(27)29/h2-15,17,22-23,32-33,37H,1,16,18-21H2/q+1/t22-,23-,32-,33+,36?/m0/s1
• InChIKey: KKRUTGMUKVZWSO-SASLWKNWSA-N
• XLogP: 6.58
• TPSA: 46.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.64
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
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)-[(2S,4S,5R)-1-(acridin-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?

The IUPAC name of (R)-[(2S,4S,5R)-1-(acridin-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (CID 11135529) is (R)-[(2S,4S,5R)-1-(acridin-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.

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

The canonical SMILES for (R)-[(2S,4S,5R)-1-(acridin-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is C=C[C@H]1C[N+]2(Cc3c4ccccc4nc4ccccc34)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12.

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

The InChIKey is KKRUTGMUKVZWSO-SASLWKNWSA-N. The full InChI is InChI=1S/C33H32N3O/c1-2-22-20-36(21-28-25-10-4-7-13-30(25)35-31-14-8-5-11-26(28)31)18-16-23(22)19-32(36)33(37)27-15-17-34-29-12-6-3-9-24(27)29/h2-15,17,22-23,32-33,37H,1,16,18-21H2/q+1/t22-,23-,32-,33+,36?/m0/s1.

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

(R)-[(2S,4S,5R)-1-(acridin-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol has a molecular weight of 486.64 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[(2S,4S,5R)-1-(acridin-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is sourced from PubChem (CID 11135529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).