(R)-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride

C28H30Cl2N2O4 — CID 160838779

About (R)-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride

(R)-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride (PubChem CID 160838779) has the molecular formula C28H30Cl2N2O4 and a molecular weight of 529.46 g/mol. Its IUPAC name is (R)-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride.

Molecular Properties

• Compound Name: (R)-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride
• PubChem CID: 160838779
• Molecular Formula: C28H30Cl2N2O4
• Molecular Weight: 529.46 g/mol
• Exact Mass: 528.16
• IUPAC Name: (R)-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride
• SMILES: C=CC1C[N+]2(Cc3cc4c(cc3Cl)OCO4)CCC1CC2[C@H](O)c1ccnc2ccc(OC)cc12.[Cl-]
• InChI: InChI=1S/C28H30ClN2O4.ClH/c1-3-17-14-31(15-19-11-26-27(13-23(19)29)35-16-34-26)9-7-18(17)10-25(31)28(32)21-6-8-30-24-5-4-20(33-2)12-22(21)24;/h3-6,8,11-13,17-18,25,28,32H,1,7,9-10,14-16H2,2H3;1H/q+1;/p-1/t17?,18?,25?,28-,31?;/m1./s1
• InChIKey: CLQKUSNVYHZZBV-QJDNKHDMSA-M
• XLogP: 2.27
• TPSA: 60.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.46
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride?

The IUPAC name of (R)-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride (CID 160838779) is (R)-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride.

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

The canonical SMILES for (R)-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride is C=CC1C[N+]2(Cc3cc4c(cc3Cl)OCO4)CCC1CC2[C@H](O)c1ccnc2ccc(OC)cc12.[Cl-].

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

The InChIKey is CLQKUSNVYHZZBV-QJDNKHDMSA-M. The full InChI is InChI=1S/C28H30ClN2O4.ClH/c1-3-17-14-31(15-19-11-26-27(13-23(19)29)35-16-34-26)9-7-18(17)10-25(31)28(32)21-6-8-30-24-5-4-20(33-2)12-22(21)24;/h3-6,8,11-13,17-18,25,28,32H,1,7,9-10,14-16H2,2H3;1H/q+1;/p-1/t17?,18?,25?,28-,31?;/m1./s1.

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

(R)-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride has a molecular weight of 529.46 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride is sourced from PubChem (CID 160838779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).