2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonylamino)propyl-dimethylazaniumyl]acetate

C17H19F17N2O4S — CID 90471651

IUPAC2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonylamino)propyl-dimethylazaniumyl]acetate
SMILESC[N+](C)(CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)[O-]
InChIInChI=1S/C17H19F17N2O4S/c1-36(2,8-9(37)38)6-3-5-35-41(39,40)7-4-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h35H,3-8H2,1-2H3
InChIKeyCHXIOPKBQQWFAO-UHFFFAOYSA-N
MW670.38 g/mol
LogP3.52
Rot. Bonds16

About 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonylamino)propyl-dimethylazaniumyl]acetate

2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonylamino)propyl-dimethylazaniumyl]acetate (PubChem CID 90471651) has the molecular formula C17H19F17N2O4S and a molecular weight of 670.38 g/mol. Its IUPAC name is 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonylamino)propyl-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonylamino)propyl-dimethylazaniumyl]acetate
PubChem CID90471651
Molecular FormulaC17H19F17N2O4S
Molecular Weight670.38 g/mol
Exact Mass670.08
IUPAC Name2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonylamino)propyl-dimethylazaniumyl]acetate
SMILESC[N+](C)(CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)[O-]
InChIInChI=1S/C17H19F17N2O4S/c1-36(2,8-9(37)38)6-3-5-35-41(39,40)7-4-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h35H,3-8H2,1-2H3
InChIKeyCHXIOPKBQQWFAO-UHFFFAOYSA-N
XLogP3.52
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.38
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonylamino)propyl-dimethylazaniumyl]acetate?
The IUPAC name of 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonylamino)propyl-dimethylazaniumyl]acetate (CID 90471651) is 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonylamino)propyl-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonylamino)propyl-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonylamino)propyl-dimethylazaniumyl]acetate is C[N+](C)(CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)[O-].
What is the InChIKey of 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonylamino)propyl-dimethylazaniumyl]acetate?
The InChIKey is CHXIOPKBQQWFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F17N2O4S/c1-36(2,8-9(37)38)6-3-5-35-41(39,40)7-4-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h35H,3-8H2,1-2H3.
What are the key properties of 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonylamino)propyl-dimethylazaniumyl]acetate?
2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonylamino)propyl-dimethylazaniumyl]acetate has a molecular weight of 670.38 g/mol, XLogP of 3.52, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonylamino)propyl-dimethylazaniumyl]acetate is sourced from PubChem (CID 90471651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).