N-[2-bromo-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide

C21H10BrF11N2O3S — CID 89106190

About N-[2-bromo-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide

N-[2-bromo-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide (PubChem CID 89106190) has the molecular formula C21H10BrF11N2O3S and a molecular weight of 659.27 g/mol. Its IUPAC name is N-[2-bromo-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide.

Molecular Properties

• Compound Name: N-[2-bromo-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
• PubChem CID: 89106190
• Molecular Formula: C21H10BrF11N2O3S
• Molecular Weight: 659.27 g/mol
• Exact Mass: 657.94
• IUPAC Name: N-[2-bromo-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
• SMILES: O=C(Nc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1S(=O)C(F)F)c1ccc2ccc[n+]([O-])c2c1
• InChI: InChI=1S/C21H10BrF11N2O3S/c22-12-7-11(18(25,20(28,29)30)19(26,27)21(31,32)33)8-14(39(38)17(23)24)15(12)34-16(36)10-4-3-9-2-1-5-35(37)13(9)6-10/h1-8,17H,(H,34,36)
• InChIKey: SRLDYJVKOYLWCK-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 73.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.27
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?

The IUPAC name of N-[2-bromo-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide (CID 89106190) is N-[2-bromo-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide.

What is the SMILES notation for N-[2-bromo-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?

The canonical SMILES for N-[2-bromo-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide is O=C(Nc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1S(=O)C(F)F)c1ccc2ccc[n+]([O-])c2c1.

What is the InChIKey of N-[2-bromo-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?

The InChIKey is SRLDYJVKOYLWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10BrF11N2O3S/c22-12-7-11(18(25,20(28,29)30)19(26,27)21(31,32)33)8-14(39(38)17(23)24)15(12)34-16(36)10-4-3-9-2-1-5-35(37)13(9)6-10/h1-8,17H,(H,34,36).

What are the key properties of N-[2-bromo-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?

N-[2-bromo-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide has a molecular weight of 659.27 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-bromo-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide is sourced from PubChem (CID 89106190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).