N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxo-7-[7-(3-phenylpyridin-1-ium-1-yl)heptoxy]quinoline-3-carboxamide

C44H44F2N3O5+ — CID 139963816

About N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxo-7-[7-(3-phenylpyridin-1-ium-1-yl)heptoxy]quinoline-3-carboxamide

N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxo-7-[7-(3-phenylpyridin-1-ium-1-yl)heptoxy]quinoline-3-carboxamide (PubChem CID 139963816) has the molecular formula C44H44F2N3O5+ and a molecular weight of 732.85 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxo-7-[7-(3-phenylpyridin-1-ium-1-yl)heptoxy]quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxo-7-[7-(3-phenylpyridin-1-ium-1-yl)heptoxy]quinoline-3-carboxamide
• PubChem CID: 139963816
• Molecular Formula: C44H44F2N3O5+
• Molecular Weight: 732.85 g/mol
• Exact Mass: 732.32
• IUPAC Name: N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxo-7-[7-(3-phenylpyridin-1-ium-1-yl)heptoxy]quinoline-3-carboxamide
• SMILES: CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCCCCCCC[n+]3cccc(-c4ccccc4)c3)ccc2c1=O)c1cc(F)cc(F)c1
• InChI: InChI=1S/C44H44F2N3O5/c1-4-48(35-23-33(45)22-34(46)24-35)44(51)41-30-49(36-25-38(52-2)27-39(26-36)53-3)42-28-37(17-18-40(42)43(41)50)54-21-12-7-5-6-11-19-47-20-13-16-32(29-47)31-14-9-8-10-15-31/h8-10,13-18,20,22-30H,4-7,11-12,19,21H2,1-3H3/q+1
• InChIKey: MBIGBRXSMDNUIH-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 73.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.85
LogP ≤ 5	8.94
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_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxo-7-[7-(3-phenylpyridin-1-ium-1-yl)heptoxy]quinoline-3-carboxamide?

The IUPAC name of N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxo-7-[7-(3-phenylpyridin-1-ium-1-yl)heptoxy]quinoline-3-carboxamide (CID 139963816) is N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxo-7-[7-(3-phenylpyridin-1-ium-1-yl)heptoxy]quinoline-3-carboxamide.

What is the SMILES notation for N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxo-7-[7-(3-phenylpyridin-1-ium-1-yl)heptoxy]quinoline-3-carboxamide?

The canonical SMILES for N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxo-7-[7-(3-phenylpyridin-1-ium-1-yl)heptoxy]quinoline-3-carboxamide is CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCCCCCCC[n+]3cccc(-c4ccccc4)c3)ccc2c1=O)c1cc(F)cc(F)c1.

What is the InChIKey of N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxo-7-[7-(3-phenylpyridin-1-ium-1-yl)heptoxy]quinoline-3-carboxamide?

The InChIKey is MBIGBRXSMDNUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44F2N3O5/c1-4-48(35-23-33(45)22-34(46)24-35)44(51)41-30-49(36-25-38(52-2)27-39(26-36)53-3)42-28-37(17-18-40(42)43(41)50)54-21-12-7-5-6-11-19-47-20-13-16-32(29-47)31-14-9-8-10-15-31/h8-10,13-18,20,22-30H,4-7,11-12,19,21H2,1-3H3/q+1.

What are the key properties of N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxo-7-[7-(3-phenylpyridin-1-ium-1-yl)heptoxy]quinoline-3-carboxamide?

N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxo-7-[7-(3-phenylpyridin-1-ium-1-yl)heptoxy]quinoline-3-carboxamide has a molecular weight of 732.85 g/mol, XLogP of 8.94, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-4-oxo-7-[7-(3-phenylpyridin-1-ium-1-yl)heptoxy]quinoline-3-carboxamide is sourced from PubChem (CID 139963816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).