N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propoxyphenyl)-7-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide

C41H52F2N3O5+ — CID 139964199

About N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propoxyphenyl)-7-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide

N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propoxyphenyl)-7-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide (PubChem CID 139964199) has the molecular formula C41H52F2N3O5+ and a molecular weight of 704.88 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propoxyphenyl)-7-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propoxyphenyl)-7-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide
• PubChem CID: 139964199
• Molecular Formula: C41H52F2N3O5+
• Molecular Weight: 704.88 g/mol
• Exact Mass: 704.39
• IUPAC Name: N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propoxyphenyl)-7-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide
• SMILES: CCCOc1cc(OC)cc(-n2cc(C(=O)N(CC)c3cc(F)cc(F)c3)c(=O)c3ccc(OCCCCCCC[N+]4(C)CCCCC4)cc32)c1
• InChI: InChI=1S/C41H52F2N3O5/c1-5-20-50-36-26-33(25-35(27-36)49-4)45-29-38(41(48)44(6-2)32-23-30(42)22-31(43)24-32)40(47)37-16-15-34(28-39(37)45)51-21-14-9-7-8-11-17-46(3)18-12-10-13-19-46/h15-16,22-29H,5-14,17-21H2,1-4H3/q+1
• InChIKey: NWKZCGCCNXFQPP-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 70.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.88
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propoxyphenyl)-7-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide?

The IUPAC name of N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propoxyphenyl)-7-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide (CID 139964199) is N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propoxyphenyl)-7-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide.

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

The canonical SMILES for N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propoxyphenyl)-7-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide is CCCOc1cc(OC)cc(-n2cc(C(=O)N(CC)c3cc(F)cc(F)c3)c(=O)c3ccc(OCCCCCCC[N+]4(C)CCCCC4)cc32)c1.

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

The InChIKey is NWKZCGCCNXFQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52F2N3O5/c1-5-20-50-36-26-33(25-35(27-36)49-4)45-29-38(41(48)44(6-2)32-23-30(42)22-31(43)24-32)40(47)37-16-15-34(28-39(37)45)51-21-14-9-7-8-11-17-46(3)18-12-10-13-19-46/h15-16,22-29H,5-14,17-21H2,1-4H3/q+1.

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

N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propoxyphenyl)-7-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide has a molecular weight of 704.88 g/mol, XLogP of 8.69, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-difluorophenyl)-N-ethyl-1-(3-methoxy-5-propoxyphenyl)-7-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 139964199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).