N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-7-[4-(1-methylpyridin-1-ium-3-yl)butoxy]-4-oxoquinoline-3-carboxamide

C36H36F2N3O5+ — CID 139963951

About N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-7-[4-(1-methylpyridin-1-ium-3-yl)butoxy]-4-oxoquinoline-3-carboxamide

N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-7-[4-(1-methylpyridin-1-ium-3-yl)butoxy]-4-oxoquinoline-3-carboxamide (PubChem CID 139963951) has the molecular formula C36H36F2N3O5+ and a molecular weight of 628.70 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-7-[4-(1-methylpyridin-1-ium-3-yl)butoxy]-4-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-7-[4-(1-methylpyridin-1-ium-3-yl)butoxy]-4-oxoquinoline-3-carboxamide
• PubChem CID: 139963951
• Molecular Formula: C36H36F2N3O5+
• Molecular Weight: 628.70 g/mol
• Exact Mass: 628.26
• IUPAC Name: N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-7-[4-(1-methylpyridin-1-ium-3-yl)butoxy]-4-oxoquinoline-3-carboxamide
• SMILES: CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCCCCc3ccc[n+](C)c3)ccc2c1=O)c1cc(F)cc(F)c1
• InChI: InChI=1S/C36H36F2N3O5/c1-5-40(27-16-25(37)15-26(38)17-27)36(43)33-23-41(28-18-30(44-3)20-31(19-28)45-4)34-21-29(11-12-32(34)35(33)42)46-14-7-6-9-24-10-8-13-39(2)22-24/h8,10-13,15-23H,5-7,9,14H2,1-4H3/q+1
• InChIKey: HAJOJVQTSRRSMW-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 73.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.70
LogP ≤ 5	6.18
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-7-[4-(1-methylpyridin-1-ium-3-yl)butoxy]-4-oxoquinoline-3-carboxamide?

The IUPAC name of N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-7-[4-(1-methylpyridin-1-ium-3-yl)butoxy]-4-oxoquinoline-3-carboxamide (CID 139963951) is N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-7-[4-(1-methylpyridin-1-ium-3-yl)butoxy]-4-oxoquinoline-3-carboxamide.

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

The canonical SMILES for N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-7-[4-(1-methylpyridin-1-ium-3-yl)butoxy]-4-oxoquinoline-3-carboxamide is CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCCCCc3ccc[n+](C)c3)ccc2c1=O)c1cc(F)cc(F)c1.

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

The InChIKey is HAJOJVQTSRRSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N3O5/c1-5-40(27-16-25(37)15-26(38)17-27)36(43)33-23-41(28-18-30(44-3)20-31(19-28)45-4)34-21-29(11-12-32(34)35(33)42)46-14-7-6-9-24-10-8-13-39(2)22-24/h8,10-13,15-23H,5-7,9,14H2,1-4H3/q+1.

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

N-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)-N-ethyl-7-[4-(1-methylpyridin-1-ium-3-yl)butoxy]-4-oxoquinoline-3-carboxamide has a molecular weight of 628.70 g/mol, XLogP of 6.18, 12 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-7-[4-(1-methylpyridin-1-ium-3-yl)butoxy]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 139963951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).