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

C21H9F12IN2O4S — CID 89106129

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

N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfonyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide (PubChem CID 89106129) has the molecular formula C21H9F12IN2O4S and a molecular weight of 740.26 g/mol. Its IUPAC name is N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfonyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide.

Molecular Properties

• Compound Name: N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfonyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
• PubChem CID: 89106129
• Molecular Formula: C21H9F12IN2O4S
• Molecular Weight: 740.26 g/mol
• Exact Mass: 739.91
• IUPAC Name: N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfonyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
• SMILES: O=C(Nc1c(I)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1S(=O)(=O)C(F)(F)F)c1ccc2ccc[n+]([O-])c2c1
• InChI: InChI=1S/C21H9F12IN2O4S/c22-17(19(25,26)27,18(23,24)20(28,29)30)11-7-12(34)15(14(8-11)41(39,40)21(31,32)33)35-16(37)10-4-3-9-2-1-5-36(38)13(9)6-10/h1-8H,(H,35,37)
• InChIKey: QUMOKRWGGVNLGW-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 90.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.26
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfonyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?

The IUPAC name of N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfonyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide (CID 89106129) is N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfonyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide.

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

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

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

The InChIKey is QUMOKRWGGVNLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9F12IN2O4S/c22-17(19(25,26)27,18(23,24)20(28,29)30)11-7-12(34)15(14(8-11)41(39,40)21(31,32)33)35-16(37)10-4-3-9-2-1-5-36(38)13(9)6-10/h1-8H,(H,35,37).

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

N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfonyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide has a molecular weight of 740.26 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfonyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide is sourced from PubChem (CID 89106129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).