1-(3-butoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxo-7-(8-pyridin-1-ium-1-yloctoxy)quinoline-3-carboxamide

C41H46F2N3O4+ — CID 139963827

About 1-(3-butoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxo-7-(8-pyridin-1-ium-1-yloctoxy)quinoline-3-carboxamide

1-(3-butoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxo-7-(8-pyridin-1-ium-1-yloctoxy)quinoline-3-carboxamide (PubChem CID 139963827) has the molecular formula C41H46F2N3O4+ and a molecular weight of 682.83 g/mol. Its IUPAC name is 1-(3-butoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxo-7-(8-pyridin-1-ium-1-yloctoxy)quinoline-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3-butoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxo-7-(8-pyridin-1-ium-1-yloctoxy)quinoline-3-carboxamide
• PubChem CID: 139963827
• Molecular Formula: C41H46F2N3O4+
• Molecular Weight: 682.83 g/mol
• Exact Mass: 682.35
• IUPAC Name: 1-(3-butoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxo-7-(8-pyridin-1-ium-1-yloctoxy)quinoline-3-carboxamide
• SMILES: CCCCOc1cccc(-n2cc(C(=O)N(CC)c3cc(F)cc(F)c3)c(=O)c3ccc(OCCCCCCCC[n+]4ccccc4)cc32)c1
• InChI: InChI=1S/C41H46F2N3O4/c1-3-5-23-49-35-17-15-16-33(28-35)46-30-38(41(48)45(4-2)34-26-31(42)25-32(43)27-34)40(47)37-19-18-36(29-39(37)46)50-24-14-9-7-6-8-11-20-44-21-12-10-13-22-44/h10,12-13,15-19,21-22,25-30H,3-9,11,14,20,23-24H2,1-2H3/q+1
• InChIKey: DPZSZTHTJALSCH-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 64.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.83
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 1-(3-butoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxo-7-(8-pyridin-1-ium-1-yloctoxy)quinoline-3-carboxamide?

The IUPAC name of 1-(3-butoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxo-7-(8-pyridin-1-ium-1-yloctoxy)quinoline-3-carboxamide (CID 139963827) is 1-(3-butoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxo-7-(8-pyridin-1-ium-1-yloctoxy)quinoline-3-carboxamide.

What is the SMILES notation for 1-(3-butoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxo-7-(8-pyridin-1-ium-1-yloctoxy)quinoline-3-carboxamide?

The canonical SMILES for 1-(3-butoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxo-7-(8-pyridin-1-ium-1-yloctoxy)quinoline-3-carboxamide is CCCCOc1cccc(-n2cc(C(=O)N(CC)c3cc(F)cc(F)c3)c(=O)c3ccc(OCCCCCCCC[n+]4ccccc4)cc32)c1.

What is the InChIKey of 1-(3-butoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxo-7-(8-pyridin-1-ium-1-yloctoxy)quinoline-3-carboxamide?

The InChIKey is DPZSZTHTJALSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46F2N3O4/c1-3-5-23-49-35-17-15-16-33(28-35)46-30-38(41(48)45(4-2)34-26-31(42)25-32(43)27-34)40(47)37-19-18-36(29-39(37)46)50-24-14-9-7-6-8-11-20-44-21-12-10-13-22-44/h10,12-13,15-19,21-22,25-30H,3-9,11,14,20,23-24H2,1-2H3/q+1.

What are the key properties of 1-(3-butoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxo-7-(8-pyridin-1-ium-1-yloctoxy)quinoline-3-carboxamide?

1-(3-butoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxo-7-(8-pyridin-1-ium-1-yloctoxy)quinoline-3-carboxamide has a molecular weight of 682.83 g/mol, XLogP of 8.82, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-butoxyphenyl)-N-(3,5-difluorophenyl)-N-ethyl-4-oxo-7-(8-pyridin-1-ium-1-yloctoxy)quinoline-3-carboxamide is sourced from PubChem (CID 139963827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).