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

C16H20F17IN2O2S — CID 21149722

IUPACdiethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-methylazanium iodide
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.[I-]
InChIInChI=1S/C16H20F17N2O2S.HI/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;1H/q+1;/p-1
InChIKeyZIZNQVVBCZRJKW-UHFFFAOYSA-M
MW754.28 g/mol
LogP2.75
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 iodide

diethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-methylazanium iodide (PubChem CID 21149722) has the molecular formula C16H20F17IN2O2S and a molecular weight of 754.28 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 iodide.

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 iodide
PubChem CID21149722
Molecular FormulaC16H20F17IN2O2S
Molecular Weight754.28 g/mol
Exact Mass754.00
IUPAC Namediethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-methylazanium iodide
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.[I-]
InChIInChI=1S/C16H20F17N2O2S.HI/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;1H/q+1;/p-1
InChIKeyZIZNQVVBCZRJKW-UHFFFAOYSA-M
XLogP2.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.28
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 iodide?
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 iodide (CID 21149722) is diethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-methylazanium iodide.
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 iodide?
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 iodide 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.[I-].
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 iodide?
The InChIKey is ZIZNQVVBCZRJKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20F17N2O2S.HI/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;1H/q+1;/p-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 iodide?
diethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-methylazanium iodide has a molecular weight of 754.28 g/mol, XLogP of 2.75, 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 iodide is sourced from PubChem (CID 21149722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).