N,N-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propan-1-amine oxide

C13H17F13N2O3S — CID 138394285

IUPACN,N-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propan-1-amine oxide
SMILESC[N+](C)([O-])CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H17F13N2O3S/c1-28(2,29)6-3-5-27-32(30,31)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h27H,3-7H2,1-2H3
InChIKeyKBDMGVIUNQWTND-UHFFFAOYSA-N
MW528.33 g/mol
LogP4.00
Rot. Bonds12

About N,N-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propan-1-amine oxide

N,N-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propan-1-amine oxide (PubChem CID 138394285) has the molecular formula C13H17F13N2O3S and a molecular weight of 528.33 g/mol. Its IUPAC name is N,N-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propan-1-amine oxide.

Molecular Properties

Compound NameN,N-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propan-1-amine oxide
PubChem CID138394285
Molecular FormulaC13H17F13N2O3S
Molecular Weight528.33 g/mol
Exact Mass528.08
IUPAC NameN,N-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propan-1-amine oxide
SMILESC[N+](C)([O-])CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H17F13N2O3S/c1-28(2,29)6-3-5-27-32(30,31)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h27H,3-7H2,1-2H3
InChIKeyKBDMGVIUNQWTND-UHFFFAOYSA-N
XLogP4.00
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.33
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 N,N-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propan-1-amine oxide?
The IUPAC name of N,N-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propan-1-amine oxide (CID 138394285) is N,N-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propan-1-amine oxide.
What is the SMILES notation for N,N-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propan-1-amine oxide?
The canonical SMILES for N,N-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propan-1-amine oxide is C[N+](C)([O-])CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propan-1-amine oxide?
The InChIKey is KBDMGVIUNQWTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F13N2O3S/c1-28(2,29)6-3-5-27-32(30,31)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h27H,3-7H2,1-2H3.
What are the key properties of N,N-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propan-1-amine oxide?
N,N-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propan-1-amine oxide has a molecular weight of 528.33 g/mol, XLogP of 4.00, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propan-1-amine oxide is sourced from PubChem (CID 138394285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).