N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]hexane-1-sulfonamide

C17H25F13N2O5S — CID 3085972

IUPACN-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]hexane-1-sulfonamide
SMILESCN(C)CCCN(CCOCCOCCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H25F13N2O5S/c1-31(2)4-3-5-32(6-8-36-10-11-37-9-7-33)38(34,35)17(29,30)15(24,25)13(20,21)12(18,19)14(22,23)16(26,27)28/h33H,3-11H2,1-2H3
InChIKeyMYUNUXCBXAGDOB-UHFFFAOYSA-N
MW616.44 g/mol
LogP3.29
Rot. Bonds18

About N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]hexane-1-sulfonamide

N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]hexane-1-sulfonamide (PubChem CID 3085972) has the molecular formula C17H25F13N2O5S and a molecular weight of 616.44 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]hexane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]hexane-1-sulfonamide
PubChem CID3085972
Molecular FormulaC17H25F13N2O5S
Molecular Weight616.44 g/mol
Exact Mass616.13
IUPAC NameN-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]hexane-1-sulfonamide
SMILESCN(C)CCCN(CCOCCOCCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H25F13N2O5S/c1-31(2)4-3-5-32(6-8-36-10-11-37-9-7-33)38(34,35)17(29,30)15(24,25)13(20,21)12(18,19)14(22,23)16(26,27)28/h33H,3-11H2,1-2H3
InChIKeyMYUNUXCBXAGDOB-UHFFFAOYSA-N
XLogP3.29
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]hexane-1-sulfonamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]hexane-1-sulfonamide (CID 3085972) is N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]hexane-1-sulfonamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]hexane-1-sulfonamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]hexane-1-sulfonamide is CN(C)CCCN(CCOCCOCCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]hexane-1-sulfonamide?
The InChIKey is MYUNUXCBXAGDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F13N2O5S/c1-31(2)4-3-5-32(6-8-36-10-11-37-9-7-33)38(34,35)17(29,30)15(24,25)13(20,21)12(18,19)14(22,23)16(26,27)28/h33H,3-11H2,1-2H3.
What are the key properties of N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]hexane-1-sulfonamide?
N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]hexane-1-sulfonamide has a molecular weight of 616.44 g/mol, XLogP of 3.29, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]hexane-1-sulfonamide is sourced from PubChem (CID 3085972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).