bis(2-hydroxyethyl)-(hydroxymethyl)azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate

C17H20F17NO5S — CID 163824565

IUPACbis(2-hydroxyethyl)-(hydroxymethyl)azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate
SMILESO=C([O-])CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.OCC[NH+](CO)CCO
InChIInChI=1S/C12H7F17O2S.C5H13NO3/c13-5(14,1-2-32-3-4(30)31)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29;7-3-1-6(5-9)2-4-8/h1-3H2,(H,30,31);7-9H,1-5H2
InChIKeyNYIJYFLFLGFZCB-UHFFFAOYSA-N
MW673.38 g/mol
LogP1.67
Rot. Bonds16

About bis(2-hydroxyethyl)-(hydroxymethyl)azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate

bis(2-hydroxyethyl)-(hydroxymethyl)azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate (PubChem CID 163824565) has the molecular formula C17H20F17NO5S and a molecular weight of 673.38 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-(hydroxymethyl)azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-(hydroxymethyl)azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate
PubChem CID163824565
Molecular FormulaC17H20F17NO5S
Molecular Weight673.38 g/mol
Exact Mass673.08
IUPAC Namebis(2-hydroxyethyl)-(hydroxymethyl)azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate
SMILESO=C([O-])CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.OCC[NH+](CO)CCO
InChIInChI=1S/C12H7F17O2S.C5H13NO3/c13-5(14,1-2-32-3-4(30)31)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29;7-3-1-6(5-9)2-4-8/h1-3H2,(H,30,31);7-9H,1-5H2
InChIKeyNYIJYFLFLGFZCB-UHFFFAOYSA-N
XLogP1.67
TPSA105.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.38
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze bis(2-hydroxyethyl)-(hydroxymethyl)azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate with MolForge

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Related Compounds

2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfanyl)acetic acid
CID 163324099
[(5S)-5-amino-5-carboxypentyl]azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate
CID 163497456
3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propanoic acid
CID 23533173
3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)propanoic acid
CID 101007593
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18-heptatriacontafluoro-20-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)icosane
CID 163324947
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 3764764
5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethoxy)-5-oxopentanoate
CID 162489743
2-[2-[2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 175686036
3-sulfanylpropanoic acid;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctane;3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoic acid
CID 167700933
2-[dimethyl-[3-[[2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetyl]amino]propyl]azaniumyl]acetate
CID 138394292
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfanyl)ethylphosphonic acid
CID 163324485
potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate
CID 23685990

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-(hydroxymethyl)azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate?
The IUPAC name of bis(2-hydroxyethyl)-(hydroxymethyl)azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate (CID 163824565) is bis(2-hydroxyethyl)-(hydroxymethyl)azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate.
What is the SMILES notation for bis(2-hydroxyethyl)-(hydroxymethyl)azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate?
The canonical SMILES for bis(2-hydroxyethyl)-(hydroxymethyl)azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate is O=C([O-])CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.OCC[NH+](CO)CCO.
What is the InChIKey of bis(2-hydroxyethyl)-(hydroxymethyl)azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate?
The InChIKey is NYIJYFLFLGFZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F17O2S.C5H13NO3/c13-5(14,1-2-32-3-4(30)31)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29;7-3-1-6(5-9)2-4-8/h1-3H2,(H,30,31);7-9H,1-5H2.
What are the key properties of bis(2-hydroxyethyl)-(hydroxymethyl)azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate?
bis(2-hydroxyethyl)-(hydroxymethyl)azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate has a molecular weight of 673.38 g/mol, XLogP of 1.67, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-(hydroxymethyl)azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate is sourced from PubChem (CID 163824565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).