(R)-[(2S)-1-[(2,6-dichloro-4-pyridinyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

C26H28Cl2N3O2+ — CID 88900440

About (R)-[(2S)-1-[(2,6-dichloro-4-pyridinyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

(R)-[(2S)-1-[(2,6-dichloro-4-pyridinyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (PubChem CID 88900440) has the molecular formula C26H28Cl2N3O2+ and a molecular weight of 485.44 g/mol. Its IUPAC name is (R)-[(2S)-1-[(2,6-dichloro-4-pyridinyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

• Compound Name: (R)-[(2S)-1-[(2,6-dichloro-4-pyridinyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
• PubChem CID: 88900440
• Molecular Formula: C26H28Cl2N3O2+
• Molecular Weight: 485.44 g/mol
• Exact Mass: 484.16
• IUPAC Name: (R)-[(2S)-1-[(2,6-dichloro-4-pyridinyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
• SMILES: C=CC1C[N+]2(Cc3cc(Cl)nc(Cl)c3)CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C26H28Cl2N3O2/c1-3-17-15-31(14-16-10-24(27)30-25(28)11-16)9-7-18(17)12-23(31)26(32)20-6-8-29-22-5-4-19(33-2)13-21(20)22/h3-6,8,10-11,13,17-18,23,26,32H,1,7,9,12,14-15H2,2H3/q+1/t17?,18?,23-,26+,31?/m0/s1
• InChIKey: RMYKOXLLYHIZBL-INAKWDKBSA-N
• XLogP: 5.59
• TPSA: 55.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.44
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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 (R)-[(2S)-1-[(2,6-dichloro-4-pyridinyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?

The IUPAC name of (R)-[(2S)-1-[(2,6-dichloro-4-pyridinyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (CID 88900440) is (R)-[(2S)-1-[(2,6-dichloro-4-pyridinyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

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

The canonical SMILES for (R)-[(2S)-1-[(2,6-dichloro-4-pyridinyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is C=CC1C[N+]2(Cc3cc(Cl)nc(Cl)c3)CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.

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

The InChIKey is RMYKOXLLYHIZBL-INAKWDKBSA-N. The full InChI is InChI=1S/C26H28Cl2N3O2/c1-3-17-15-31(14-16-10-24(27)30-25(28)11-16)9-7-18(17)12-23(31)26(32)20-6-8-29-22-5-4-19(33-2)13-21(20)22/h3-6,8,10-11,13,17-18,23,26,32H,1,7,9,12,14-15H2,2H3/q+1/t17?,18?,23-,26+,31?/m0/s1.

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

(R)-[(2S)-1-[(2,6-dichloro-4-pyridinyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol has a molecular weight of 485.44 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[(2S)-1-[(2,6-dichloro-4-pyridinyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 88900440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).