4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)butanoic acid

C18H13F25N2O4S — CID 163324294

IUPAC4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)butanoic acid
SMILESCN(C)CCC(NS(=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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C18H13F25N2O4S/c1-45(2)4-3-5(6(46)47)44-50(48,49)18(42,43)16(37,38)14(33,34)12(29,30)10(25,26)8(21,22)7(19,20)9(23,24)11(27,28)13(31,32)15(35,36)17(39,40)41/h5,44H,3-4H2,1-2H3,(H,46,47)
InChIKeyLPJZBVLAOBEOPV-UHFFFAOYSA-N
MW828.33 g/mol
LogP6.82
Rot. Bonds17

About 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)butanoic acid

4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)butanoic acid (PubChem CID 163324294) has the molecular formula C18H13F25N2O4S and a molecular weight of 828.33 g/mol. Its IUPAC name is 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)butanoic acid
PubChem CID163324294
Molecular FormulaC18H13F25N2O4S
Molecular Weight828.33 g/mol
Exact Mass828.02
IUPAC Name4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)butanoic acid
SMILESCN(C)CCC(NS(=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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C18H13F25N2O4S/c1-45(2)4-3-5(6(46)47)44-50(48,49)18(42,43)16(37,38)14(33,34)12(29,30)10(25,26)8(21,22)7(19,20)9(23,24)11(27,28)13(31,32)15(35,36)17(39,40)41/h5,44H,3-4H2,1-2H3,(H,46,47)
InChIKeyLPJZBVLAOBEOPV-UHFFFAOYSA-N
XLogP6.82
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.33
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)butanoic acid?
The IUPAC name of 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)butanoic acid (CID 163324294) is 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)butanoic acid.
What is the SMILES notation for 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)butanoic acid?
The canonical SMILES for 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)butanoic acid is CN(C)CCC(NS(=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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)butanoic acid?
The InChIKey is LPJZBVLAOBEOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F25N2O4S/c1-45(2)4-3-5(6(46)47)44-50(48,49)18(42,43)16(37,38)14(33,34)12(29,30)10(25,26)8(21,22)7(19,20)9(23,24)11(27,28)13(31,32)15(35,36)17(39,40)41/h5,44H,3-4H2,1-2H3,(H,46,47).
What are the key properties of 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)butanoic acid?
4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)butanoic acid has a molecular weight of 828.33 g/mol, XLogP of 6.82, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonylamino)butanoic acid is sourced from PubChem (CID 163324294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).