7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptylsulfanyl]-1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide

C41H51BrF2N4O4S — CID 139963633

About 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptylsulfanyl]-1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide

7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptylsulfanyl]-1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide (PubChem CID 139963633) has the molecular formula C41H51BrF2N4O4S and a molecular weight of 813.85 g/mol. Its IUPAC name is 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptylsulfanyl]-1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide.

Molecular Properties

• Compound Name: 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptylsulfanyl]-1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide
• PubChem CID: 139963633
• Molecular Formula: C41H51BrF2N4O4S
• Molecular Weight: 813.85 g/mol
• Exact Mass: 812.28
• IUPAC Name: 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptylsulfanyl]-1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide
• SMILES: CCOc1cc(OCC)cc(-n2cc(C(=O)N(CC)c3cc(F)cc(F)c3)c(=O)c3ccc(SCCCCCCC[N+]45CCN(CC4)CC5)cc32)c1.[Br-]
• InChI: InChI=1S/C41H51F2N4O4S.BrH/c1-4-45(32-23-30(42)22-31(43)24-32)41(49)38-29-46(33-25-34(50-5-2)27-35(26-33)51-6-3)39-28-36(12-13-37(39)40(38)48)52-21-11-9-7-8-10-17-47-18-14-44(15-19-47)16-20-47;/h12-13,22-29H,4-11,14-21H2,1-3H3;1H/q+1;/p-1
• InChIKey: JUVUGWQLFAGILS-UHFFFAOYSA-M
• XLogP: 4.93
• TPSA: 64.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	813.85
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptylsulfanyl]-1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide?

The IUPAC name of 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptylsulfanyl]-1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide (CID 139963633) is 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptylsulfanyl]-1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide.

What is the SMILES notation for 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptylsulfanyl]-1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide?

The canonical SMILES for 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptylsulfanyl]-1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide is CCOc1cc(OCC)cc(-n2cc(C(=O)N(CC)c3cc(F)cc(F)c3)c(=O)c3ccc(SCCCCCCC[N+]45CCN(CC4)CC5)cc32)c1.[Br-].

What is the InChIKey of 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptylsulfanyl]-1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide?

The InChIKey is JUVUGWQLFAGILS-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H51F2N4O4S.BrH/c1-4-45(32-23-30(42)22-31(43)24-32)41(49)38-29-46(33-25-34(50-5-2)27-35(26-33)51-6-3)39-28-36(12-13-37(39)40(38)48)52-21-11-9-7-8-10-17-47-18-14-44(15-19-47)16-20-47;/h12-13,22-29H,4-11,14-21H2,1-3H3;1H/q+1;/p-1.

What are the key properties of 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptylsulfanyl]-1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide?

7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptylsulfanyl]-1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide has a molecular weight of 813.85 g/mol, XLogP of 4.93, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)heptylsulfanyl]-1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxoquinoline-3-carboxamide bromide is sourced from PubChem (CID 139963633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).