[dimethylamino(propylsulfanyl)methylidene]-dimethylazanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C10H20F6N3O4S3+ — CID 159351966

IUPAC[dimethylamino(propylsulfanyl)methylidene]-dimethylazanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCSC(N(C)C)=[N+](C)C.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H19N2S.C2HF6NO4S2/c1-6-7-11-8(9(2)3)10(4)5;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-7H2,1-5H3;9H/q+1;
InChIKeyLHKZTXSEZHDGGS-UHFFFAOYSA-N
MW456.48 g/mol
LogP1.59
Rot. Bonds4

About [dimethylamino(propylsulfanyl)methylidene]-dimethylazanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

[dimethylamino(propylsulfanyl)methylidene]-dimethylazanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 159351966) has the molecular formula C10H20F6N3O4S3+ and a molecular weight of 456.48 g/mol. Its IUPAC name is [dimethylamino(propylsulfanyl)methylidene]-dimethylazanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name[dimethylamino(propylsulfanyl)methylidene]-dimethylazanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID159351966
Molecular FormulaC10H20F6N3O4S3+
Molecular Weight456.48 g/mol
Exact Mass456.05
IUPAC Name[dimethylamino(propylsulfanyl)methylidene]-dimethylazanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCSC(N(C)C)=[N+](C)C.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H19N2S.C2HF6NO4S2/c1-6-7-11-8(9(2)3)10(4)5;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-7H2,1-5H3;9H/q+1;
InChIKeyLHKZTXSEZHDGGS-UHFFFAOYSA-N
XLogP1.59
TPSA86.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[dimethylamino(propylsulfanyl)methylidene]-dimethylazanium
CID 59855519
[dimethylamino(propylsulfanyl)methylidene]-dimethylazanium iodide
CID 87471269
ethyl(trimethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 175259089
nonane;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 175845377
indium(3+);bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
CID 131725280
N-methylmethanamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 171932401
copper;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
CID 161328389
2-(dimethylamino)ethanol;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 72943323
copper;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;hydrate
CID 175971884
N-(dimethylsulfamoyl)-1,1,1-trifluoromethanesulfonamide;hydron
CID 175079418
5-butylnonan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 139465938
S-propyl N,N-dimethylcarbamothioate
CID 13228568

Frequently Asked Questions

What is the IUPAC name of [dimethylamino(propylsulfanyl)methylidene]-dimethylazanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of [dimethylamino(propylsulfanyl)methylidene]-dimethylazanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 159351966) is [dimethylamino(propylsulfanyl)methylidene]-dimethylazanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for [dimethylamino(propylsulfanyl)methylidene]-dimethylazanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for [dimethylamino(propylsulfanyl)methylidene]-dimethylazanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCCSC(N(C)C)=[N+](C)C.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [dimethylamino(propylsulfanyl)methylidene]-dimethylazanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is LHKZTXSEZHDGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N2S.C2HF6NO4S2/c1-6-7-11-8(9(2)3)10(4)5;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-7H2,1-5H3;9H/q+1;.
What are the key properties of [dimethylamino(propylsulfanyl)methylidene]-dimethylazanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
[dimethylamino(propylsulfanyl)methylidene]-dimethylazanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 456.48 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethylamino(propylsulfanyl)methylidene]-dimethylazanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 159351966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).