diethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-methylazanium

C16H20F17N2O2S+ — CID 21149723

IUPACdiethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-methylazanium
SMILESCC[N+](C)(CC)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H20F17N2O2S/c1-4-35(3,5-2)8-6-7-34-38(36,37)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h34H,4-8H2,1-3H3/q+1
InChIKeyCPTUZUAAAMSTQW-UHFFFAOYSA-N
MW627.38 g/mol
LogP5.75
Rot. Bonds14

About diethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-methylazanium

diethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-methylazanium (PubChem CID 21149723) has the molecular formula C16H20F17N2O2S+ and a molecular weight of 627.38 g/mol. Its IUPAC name is diethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-methylazanium.

Molecular Properties

Compound Namediethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-methylazanium
PubChem CID21149723
Molecular FormulaC16H20F17N2O2S+
Molecular Weight627.38 g/mol
Exact Mass627.10
IUPAC Namediethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-methylazanium
SMILESCC[N+](C)(CC)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H20F17N2O2S/c1-4-35(3,5-2)8-6-7-34-38(36,37)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h34H,4-8H2,1-3H3/q+1
InChIKeyCPTUZUAAAMSTQW-UHFFFAOYSA-N
XLogP5.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.38
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 diethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-methylazanium?
The IUPAC name of diethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-methylazanium (CID 21149723) is diethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-methylazanium.
What is the SMILES notation for diethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-methylazanium?
The canonical SMILES for diethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-methylazanium is CC[N+](C)(CC)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of diethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-methylazanium?
The InChIKey is CPTUZUAAAMSTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F17N2O2S/c1-4-35(3,5-2)8-6-7-34-38(36,37)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h34H,4-8H2,1-3H3/q+1.
What are the key properties of diethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-methylazanium?
diethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-methylazanium has a molecular weight of 627.38 g/mol, XLogP of 5.75, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-methylazanium is sourced from PubChem (CID 21149723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).