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

C41H53BrF2N4O5 — CID 139963944

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

1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-7-[7-(1,4-dimethylpiperazin-1-ium-1-yl)heptoxy]-N-ethyl-4-oxoquinoline-3-carboxamide bromide (PubChem CID 139963944) has the molecular formula C41H53BrF2N4O5 and a molecular weight of 799.80 g/mol. Its IUPAC name is 1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-7-[7-(1,4-dimethylpiperazin-1-ium-1-yl)heptoxy]-N-ethyl-4-oxoquinoline-3-carboxamide bromide.

Molecular Properties

• Compound Name: 1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-7-[7-(1,4-dimethylpiperazin-1-ium-1-yl)heptoxy]-N-ethyl-4-oxoquinoline-3-carboxamide bromide
• PubChem CID: 139963944
• Molecular Formula: C41H53BrF2N4O5
• Molecular Weight: 799.80 g/mol
• Exact Mass: 798.32
• IUPAC Name: 1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-7-[7-(1,4-dimethylpiperazin-1-ium-1-yl)heptoxy]-N-ethyl-4-oxoquinoline-3-carboxamide bromide
• SMILES: CCOc1cc(OCC)cc(-n2cc(C(=O)N(CC)c3cc(F)cc(F)c3)c(=O)c3ccc(OCCCCCCC[N+]4(C)CCN(C)CC4)cc32)c1.[Br-]
• InChI: InChI=1S/C41H53F2N4O5.BrH/c1-6-45(32-23-30(42)22-31(43)24-32)41(49)38-29-46(33-25-35(50-7-2)27-36(26-33)51-8-3)39-28-34(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;1H/q+1;/p-1
• InChIKey: QUKXULWOFBOCMK-UHFFFAOYSA-M
• XLogP: 4.46
• TPSA: 73.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	799.80
LogP ≤ 5	4.46
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)heptoxy]-N-ethyl-4-oxoquinoline-3-carboxamide bromide?

The IUPAC name of 1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-7-[7-(1,4-dimethylpiperazin-1-ium-1-yl)heptoxy]-N-ethyl-4-oxoquinoline-3-carboxamide bromide (CID 139963944) is 1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-7-[7-(1,4-dimethylpiperazin-1-ium-1-yl)heptoxy]-N-ethyl-4-oxoquinoline-3-carboxamide bromide.

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

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

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

The InChIKey is QUKXULWOFBOCMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H53F2N4O5.BrH/c1-6-45(32-23-30(42)22-31(43)24-32)41(49)38-29-46(33-25-35(50-7-2)27-36(26-33)51-8-3)39-28-34(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;1H/q+1;/p-1.

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

1-(3,5-diethoxyphenyl)-N-(3,5-difluorophenyl)-7-[7-(1,4-dimethylpiperazin-1-ium-1-yl)heptoxy]-N-ethyl-4-oxoquinoline-3-carboxamide bromide has a molecular weight of 799.80 g/mol, XLogP of 4.46, 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)heptoxy]-N-ethyl-4-oxoquinoline-3-carboxamide bromide is sourced from PubChem (CID 139963944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).