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

C21H9F12IN2O2S — CID 89106088

IUPACN-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
SMILESO=C(Nc1c(I)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1SC(F)(F)F)c1ccc2ccc[n+]([O-])c2c1
InChIInChI=1S/C21H9F12IN2O2S/c22-17(19(25,26)27,18(23,24)20(28,29)30)11-7-12(34)15(14(8-11)39-21(31,32)33)35-16(37)10-4-3-9-2-1-5-36(38)13(9)6-10/h1-8H,(H,35,37)
InChIKeyRKTIRXCLIOMVMF-UHFFFAOYSA-N
MW708.26 g/mol
LogP7.87
Rot. Bonds5

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

N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide (PubChem CID 89106088) has the molecular formula C21H9F12IN2O2S and a molecular weight of 708.26 g/mol. Its IUPAC name is N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide.

Molecular Properties

Compound NameN-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
PubChem CID89106088
Molecular FormulaC21H9F12IN2O2S
Molecular Weight708.26 g/mol
Exact Mass707.92
IUPAC NameN-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
SMILESO=C(Nc1c(I)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1SC(F)(F)F)c1ccc2ccc[n+]([O-])c2c1
InChIInChI=1S/C21H9F12IN2O2S/c22-17(19(25,26)27,18(23,24)20(28,29)30)11-7-12(34)15(14(8-11)39-21(31,32)33)35-16(37)10-4-3-9-2-1-5-36(38)13(9)6-10/h1-8H,(H,35,37)
InChIKeyRKTIRXCLIOMVMF-UHFFFAOYSA-N
XLogP7.87
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.26
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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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-(trifluoromethylsulfanyl)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-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide (CID 89106088) is N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfanyl)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-(trifluoromethylsulfanyl)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-(trifluoromethylsulfanyl)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)cc1SC(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-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?
The InChIKey is RKTIRXCLIOMVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9F12IN2O2S/c22-17(19(25,26)27,18(23,24)20(28,29)30)11-7-12(34)15(14(8-11)39-21(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-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide?
N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide has a molecular weight of 708.26 g/mol, XLogP of 7.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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-(trifluoromethylsulfanyl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide is sourced from PubChem (CID 89106088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).