[amino(dimethylamino)methylidene]-dimethylazanium;6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexanoate

C21H28F17N3O2S — CID 163608551

IUPAC[amino(dimethylamino)methylidene]-dimethylazanium;6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexanoate
SMILESCN(C)C(N)=[N+](C)C.O=C([O-])CCCCCSCCC(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/C16H15F17O2S.C5H13N3/c17-9(18,5-7-36-6-3-1-2-4-8(34)35)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33;1-7(2)5(6)8(3)4/h1-7H2,(H,34,35);6H,1-4H3
InChIKeyHDXROKPRDKHFKP-UHFFFAOYSA-N
MW709.51 g/mol
LogP5.56
Rot. Bonds15

About [amino(dimethylamino)methylidene]-dimethylazanium;6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexanoate

[amino(dimethylamino)methylidene]-dimethylazanium;6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexanoate (PubChem CID 163608551) has the molecular formula C21H28F17N3O2S and a molecular weight of 709.51 g/mol. Its IUPAC name is [amino(dimethylamino)methylidene]-dimethylazanium;6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexanoate.

Molecular Properties

Compound Name[amino(dimethylamino)methylidene]-dimethylazanium;6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexanoate
PubChem CID163608551
Molecular FormulaC21H28F17N3O2S
Molecular Weight709.51 g/mol
Exact Mass709.16
IUPAC Name[amino(dimethylamino)methylidene]-dimethylazanium;6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexanoate
SMILESCN(C)C(N)=[N+](C)C.O=C([O-])CCCCCSCCC(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/C16H15F17O2S.C5H13N3/c17-9(18,5-7-36-6-3-1-2-4-8(34)35)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33;1-7(2)5(6)8(3)4/h1-7H2,(H,34,35);6H,1-4H3
InChIKeyHDXROKPRDKHFKP-UHFFFAOYSA-N
XLogP5.56
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.51
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethoxy)-5-oxopentanoate
CID 162489743
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 3764764
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
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
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
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
2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-[6-[2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propylcarbamoylamino]ethyl-dimethylazaniumyl]hexyl]-dimethylazanium
CID 101017265
12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyl chloride
CID 14375284
9,9,10,10,11,11,12,12,13,13,13-undecafluorotridecanoic acid
CID 101432379
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
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

Frequently Asked Questions

What is the IUPAC name of [amino(dimethylamino)methylidene]-dimethylazanium;6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexanoate?
The IUPAC name of [amino(dimethylamino)methylidene]-dimethylazanium;6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexanoate (CID 163608551) is [amino(dimethylamino)methylidene]-dimethylazanium;6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexanoate.
What is the SMILES notation for [amino(dimethylamino)methylidene]-dimethylazanium;6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexanoate?
The canonical SMILES for [amino(dimethylamino)methylidene]-dimethylazanium;6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexanoate is CN(C)C(N)=[N+](C)C.O=C([O-])CCCCCSCCC(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 [amino(dimethylamino)methylidene]-dimethylazanium;6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexanoate?
The InChIKey is HDXROKPRDKHFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F17O2S.C5H13N3/c17-9(18,5-7-36-6-3-1-2-4-8(34)35)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33;1-7(2)5(6)8(3)4/h1-7H2,(H,34,35);6H,1-4H3.
What are the key properties of [amino(dimethylamino)methylidene]-dimethylazanium;6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexanoate?
[amino(dimethylamino)methylidene]-dimethylazanium;6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexanoate has a molecular weight of 709.51 g/mol, XLogP of 5.56, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(dimethylamino)methylidene]-dimethylazanium;6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)hexanoate is sourced from PubChem (CID 163608551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).