3-[butyl(dimethyl)azaniumyl]propylsulfonyl-(trifluoromethylsulfonyl)azanide

C10H21F3N2O4S2 — CID 177489735

IUPAC3-[butyl(dimethyl)azaniumyl]propylsulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCCCC[N+](C)(C)CCCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H21F3N2O4S2/c1-4-5-7-15(2,3)8-6-9-20(16,17)14-21(18,19)10(11,12)13/h4-9H2,1-3H3
InChIKeyNXFROWYZBCMWBK-UHFFFAOYSA-N
MW354.42 g/mol
LogP1.81
Rot. Bonds9

About 3-[butyl(dimethyl)azaniumyl]propylsulfonyl-(trifluoromethylsulfonyl)azanide

3-[butyl(dimethyl)azaniumyl]propylsulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 177489735) has the molecular formula C10H21F3N2O4S2 and a molecular weight of 354.42 g/mol. Its IUPAC name is 3-[butyl(dimethyl)azaniumyl]propylsulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name3-[butyl(dimethyl)azaniumyl]propylsulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID177489735
Molecular FormulaC10H21F3N2O4S2
Molecular Weight354.42 g/mol
Exact Mass354.09
IUPAC Name3-[butyl(dimethyl)azaniumyl]propylsulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCCCC[N+](C)(C)CCCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H21F3N2O4S2/c1-4-5-7-15(2,3)8-6-9-20(16,17)14-21(18,19)10(11,12)13/h4-9H2,1-3H3
InChIKeyNXFROWYZBCMWBK-UHFFFAOYSA-N
XLogP1.81
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

decylsulfonyl(trifluoromethylsulfonyl)azanide
CID 59998584
bis(trifluoromethylsulfonyl)azanide;dimethyl-pentyl-propylazanium
CID 140912346
bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;dibutyl(dimethyl)azanium
CID 141248001
bis(trifluoromethylsulfonyl)azanide;butyl(trimethyl)azanium
CID 12991988
bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-pentylazanium
CID 140912340
bis(trifluoromethylsulfonyl)azanide;didecyl-methyl-octylazanium
CID 175748919
bis(trifluoromethylsulfonyl)azanide;tris-decyl(methyl)azanium
CID 175748915
bis(trifluoromethylsulfonyl)azanide;hexyl(trimethyl)azanium
CID 12991990
bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-propylazanium
CID 71310880
bis(trifluoromethylsulfonyl)azanide;tetrapropylazanium
CID 141376230
bis(trifluoromethylsulfonyl)azanide;dodecyl-bis(2-hydroxyethyl)-methylazanium
CID 141217234
bis(didecyl(dimethyl)azanium);difluoromethanedisulfonate
CID 158618424

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(dimethyl)azaniumyl]propylsulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of 3-[butyl(dimethyl)azaniumyl]propylsulfonyl-(trifluoromethylsulfonyl)azanide (CID 177489735) is 3-[butyl(dimethyl)azaniumyl]propylsulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for 3-[butyl(dimethyl)azaniumyl]propylsulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for 3-[butyl(dimethyl)azaniumyl]propylsulfonyl-(trifluoromethylsulfonyl)azanide is CCCC[N+](C)(C)CCCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-[butyl(dimethyl)azaniumyl]propylsulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is NXFROWYZBCMWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21F3N2O4S2/c1-4-5-7-15(2,3)8-6-9-20(16,17)14-21(18,19)10(11,12)13/h4-9H2,1-3H3.
What are the key properties of 3-[butyl(dimethyl)azaniumyl]propylsulfonyl-(trifluoromethylsulfonyl)azanide?
3-[butyl(dimethyl)azaniumyl]propylsulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 354.42 g/mol, XLogP of 1.81, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(dimethyl)azaniumyl]propylsulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 177489735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).