4-[(S)-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-methoxymethyl]-6-methoxyquinoline

C30H31F6N2O2+ — CID 135085460

About 4-[(S)-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-methoxymethyl]-6-methoxyquinoline

4-[(S)-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-methoxymethyl]-6-methoxyquinoline (PubChem CID 135085460) has the molecular formula C30H31F6N2O2+ and a molecular weight of 565.58 g/mol. Its IUPAC name is 4-[(S)-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-methoxymethyl]-6-methoxyquinoline.

Molecular Properties

• Compound Name: 4-[(S)-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-methoxymethyl]-6-methoxyquinoline
• PubChem CID: 135085460
• Molecular Formula: C30H31F6N2O2+
• Molecular Weight: 565.58 g/mol
• Exact Mass: 565.23
• IUPAC Name: 4-[(S)-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-methoxymethyl]-6-methoxyquinoline
• SMILES: C=CC1C[N+]2(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)CCC1CC2[C@@H](OC)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C30H31F6N2O2/c1-4-18-16-38(17-20-13-21(29(31,32)33)5-7-25(20)30(34,35)36)12-10-19(18)14-27(38)28(40-3)23-9-11-37-26-8-6-22(39-2)15-24(23)26/h4-9,11,13,15,18-19,27-28H,1,10,12,14,16-17H2,2-3H3/q+1/t18?,19?,27?,28-,38?/m0/s1
• InChIKey: SHRBEDFLAOZTES-XZTVBFDDSA-N
• XLogP: 7.58
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.58
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 4-[(S)-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-methoxymethyl]-6-methoxyquinoline?

The IUPAC name of 4-[(S)-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-methoxymethyl]-6-methoxyquinoline (CID 135085460) is 4-[(S)-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-methoxymethyl]-6-methoxyquinoline.

What is the SMILES notation for 4-[(S)-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-methoxymethyl]-6-methoxyquinoline?

The canonical SMILES for 4-[(S)-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-methoxymethyl]-6-methoxyquinoline is C=CC1C[N+]2(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)CCC1CC2[C@@H](OC)c1ccnc2ccc(OC)cc12.

What is the InChIKey of 4-[(S)-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-methoxymethyl]-6-methoxyquinoline?

The InChIKey is SHRBEDFLAOZTES-XZTVBFDDSA-N. The full InChI is InChI=1S/C30H31F6N2O2/c1-4-18-16-38(17-20-13-21(29(31,32)33)5-7-25(20)30(34,35)36)12-10-19(18)14-27(38)28(40-3)23-9-11-37-26-8-6-22(39-2)15-24(23)26/h4-9,11,13,15,18-19,27-28H,1,10,12,14,16-17H2,2-3H3/q+1/t18?,19?,27?,28-,38?/m0/s1.

What are the key properties of 4-[(S)-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-methoxymethyl]-6-methoxyquinoline?

4-[(S)-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-methoxymethyl]-6-methoxyquinoline has a molecular weight of 565.58 g/mol, XLogP of 7.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(S)-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-methoxymethyl]-6-methoxyquinoline is sourced from PubChem (CID 135085460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).