(R)-[1-[(2,3-dichloro-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide

C28H31BrCl2N2O3 — CID 162339430

About (R)-[1-[(2,3-dichloro-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide

(R)-[1-[(2,3-dichloro-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide (PubChem CID 162339430) has the molecular formula C28H31BrCl2N2O3 and a molecular weight of 594.38 g/mol. Its IUPAC name is (R)-[1-[(2,3-dichloro-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide.

Molecular Properties

• Compound Name: (R)-[1-[(2,3-dichloro-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide
• PubChem CID: 162339430
• Molecular Formula: C28H31BrCl2N2O3
• Molecular Weight: 594.38 g/mol
• Exact Mass: 592.09
• IUPAC Name: (R)-[1-[(2,3-dichloro-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide
• SMILES: C=CC1C[N+]2(Cc3ccc(OC)c(Cl)c3Cl)CCC1CC2[C@H](O)c1ccnc2ccc(OC)cc12.[Br-]
• InChI: InChI=1S/C28H31Cl2N2O3.BrH/c1-4-17-15-32(16-19-5-8-25(35-3)27(30)26(19)29)12-10-18(17)13-24(32)28(33)21-9-11-31-23-7-6-20(34-2)14-22(21)23;/h4-9,11,14,17-18,24,28,33H,1,10,12-13,15-16H2,2-3H3;1H/q+1;/p-1/t17?,18?,24?,28-,32?;/m1./s1
• InChIKey: REHPVNXYAGADRC-PXRNEBBSSA-M
• XLogP: 3.21
• TPSA: 51.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.38
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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)-[1-[(2,3-dichloro-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide?

The IUPAC name of (R)-[1-[(2,3-dichloro-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide (CID 162339430) is (R)-[1-[(2,3-dichloro-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide.

What is the SMILES notation for (R)-[1-[(2,3-dichloro-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide?

The canonical SMILES for (R)-[1-[(2,3-dichloro-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide is C=CC1C[N+]2(Cc3ccc(OC)c(Cl)c3Cl)CCC1CC2[C@H](O)c1ccnc2ccc(OC)cc12.[Br-].

What is the InChIKey of (R)-[1-[(2,3-dichloro-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide?

The InChIKey is REHPVNXYAGADRC-PXRNEBBSSA-M. The full InChI is InChI=1S/C28H31Cl2N2O3.BrH/c1-4-17-15-32(16-19-5-8-25(35-3)27(30)26(19)29)12-10-18(17)13-24(32)28(33)21-9-11-31-23-7-6-20(34-2)14-22(21)23;/h4-9,11,14,17-18,24,28,33H,1,10,12-13,15-16H2,2-3H3;1H/q+1;/p-1/t17?,18?,24?,28-,32?;/m1./s1.

What are the key properties of (R)-[1-[(2,3-dichloro-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide?

(R)-[1-[(2,3-dichloro-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide has a molecular weight of 594.38 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[1-[(2,3-dichloro-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide is sourced from PubChem (CID 162339430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).