1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-7-[7-(1,4-dimethylpiperazin-1-ium-1-yl)heptylsulfanyl]-N-ethyl-4-oxoquinoline-3-carboxamide

C41H53F2N4O4S+ — CID 139964076

About 1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-7-[7-(1,4-dimethylpiperazin-1-ium-1-yl)heptylsulfanyl]-N-ethyl-4-oxoquinoline-3-carboxamide

1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-7-[7-(1,4-dimethylpiperazin-1-ium-1-yl)heptylsulfanyl]-N-ethyl-4-oxoquinoline-3-carboxamide (PubChem CID 139964076) has the molecular formula C41H53F2N4O4S+ and a molecular weight of 735.96 g/mol. Its IUPAC name is 1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-7-[7-(1,4-dimethylpiperazin-1-ium-1-yl)heptylsulfanyl]-N-ethyl-4-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-7-[7-(1,4-dimethylpiperazin-1-ium-1-yl)heptylsulfanyl]-N-ethyl-4-oxoquinoline-3-carboxamide
• PubChem CID: 139964076
• Molecular Formula: C41H53F2N4O4S+
• Molecular Weight: 735.96 g/mol
• Exact Mass: 735.38
• IUPAC Name: 1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-7-[7-(1,4-dimethylpiperazin-1-ium-1-yl)heptylsulfanyl]-N-ethyl-4-oxoquinoline-3-carboxamide
• SMILES: CCOc1cc(OCC)cc(-n2cc(C(=O)N(CC)c3cc(F)cc(F)c3)c(=O)c3ccc(SCCCCCCC[N+]4(C)CCN(C)CC4)cc32)c1
• InChI: InChI=1S/C41H53F2N4O4S/c1-6-45(32-23-30(42)22-31(43)24-32)41(49)38-29-46(33-25-34(50-7-2)27-35(26-33)51-8-3)39-28-36(14-15-37(39)40(38)48)52-21-13-11-9-10-12-18-47(5)19-16-44(4)17-20-47/h14-15,22-29H,6-13,16-21H2,1-5H3/q+1
• InChIKey: NSEJAYVRWVRGHV-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 64.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.96
LogP ≤ 5	8.17
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 1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-7-[7-(1,4-dimethylpiperazin-1-ium-1-yl)heptylsulfanyl]-N-ethyl-4-oxoquinoline-3-carboxamide?

The IUPAC name of 1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-7-[7-(1,4-dimethylpiperazin-1-ium-1-yl)heptylsulfanyl]-N-ethyl-4-oxoquinoline-3-carboxamide (CID 139964076) is 1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-7-[7-(1,4-dimethylpiperazin-1-ium-1-yl)heptylsulfanyl]-N-ethyl-4-oxoquinoline-3-carboxamide.

What is the SMILES notation for 1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-7-[7-(1,4-dimethylpiperazin-1-ium-1-yl)heptylsulfanyl]-N-ethyl-4-oxoquinoline-3-carboxamide?

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

What is the InChIKey of 1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-7-[7-(1,4-dimethylpiperazin-1-ium-1-yl)heptylsulfanyl]-N-ethyl-4-oxoquinoline-3-carboxamide?

The InChIKey is NSEJAYVRWVRGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53F2N4O4S/c1-6-45(32-23-30(42)22-31(43)24-32)41(49)38-29-46(33-25-34(50-7-2)27-35(26-33)51-8-3)39-28-36(14-15-37(39)40(38)48)52-21-13-11-9-10-12-18-47(5)19-16-44(4)17-20-47/h14-15,22-29H,6-13,16-21H2,1-5H3/q+1.

What are the key properties of 1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-7-[7-(1,4-dimethylpiperazin-1-ium-1-yl)heptylsulfanyl]-N-ethyl-4-oxoquinoline-3-carboxamide?

1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-7-[7-(1,4-dimethylpiperazin-1-ium-1-yl)heptylsulfanyl]-N-ethyl-4-oxoquinoline-3-carboxamide has a molecular weight of 735.96 g/mol, XLogP of 8.17, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-7-[7-(1,4-dimethylpiperazin-1-ium-1-yl)heptylsulfanyl]-N-ethyl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 139964076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).