bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-propylazanium

C9H18F6N2O4S2 — CID 71310880

IUPACbis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-propylazanium
SMILESCCC[N+](C)(C)CC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H18N.C2F6NO4S2/c1-5-7-8(3,4)6-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-7H2,1-4H3;/q+1;-1
InChIKeyFKXJTTMLNYZAOH-UHFFFAOYSA-N
MW396.38 g/mol
LogP2.55
Rot. Bonds5

About bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-propylazanium

bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-propylazanium (PubChem CID 71310880) has the molecular formula C9H18F6N2O4S2 and a molecular weight of 396.38 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-propylazanium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-propylazanium
PubChem CID71310880
Molecular FormulaC9H18F6N2O4S2
Molecular Weight396.38 g/mol
Exact Mass396.06
IUPAC Namebis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-propylazanium
SMILESCCC[N+](C)(C)CC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H18N.C2F6NO4S2/c1-5-7-8(3,4)6-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-7H2,1-4H3;/q+1;-1
InChIKeyFKXJTTMLNYZAOH-UHFFFAOYSA-N
XLogP2.55
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 52.55
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

bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-pentylazanium
CID 140912340
bis(trifluoromethylsulfonyl)azanide;dimethyl-pentyl-propylazanium
CID 140912346
bis(trifluoromethylsulfonyl)azanide;tetrapropylazanium
CID 141376230
bis(trifluoromethylsulfonyl)azanide;butyl(trimethyl)azanium
CID 12991988
bis(trifluoromethylsulfonyl)azanide;tris-decyl(methyl)azanium
CID 175748915
bis(trifluoromethylsulfonyl)azanide;didecyl-methyl-octylazanium
CID 175748919
bis(trifluoromethylsulfonyl)azanide;hexyl(trimethyl)azanium
CID 12991990
3-[butyl(dimethyl)azaniumyl]propylsulfonyl-(trifluoromethylsulfonyl)azanide
CID 177489735
bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;dibutyl(dimethyl)azanium
CID 141248001
bis(trifluoromethylsulfonyl)azanide;dodecyl-bis(2-hydroxyethyl)-methylazanium
CID 141217234
bis(trifluoromethylsulfonyl)azanide;triethylazanium
CID 11014427
bis(trifluoromethylsulfonyl)azanide;dodecyl-ethyl-bis(2-hydroxyethyl)azanium
CID 166133392

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-propylazanium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-propylazanium (CID 71310880) is bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-propylazanium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-propylazanium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-propylazanium is CCC[N+](C)(C)CC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-propylazanium?
The InChIKey is FKXJTTMLNYZAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N.C2F6NO4S2/c1-5-7-8(3,4)6-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-7H2,1-4H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-propylazanium?
bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-propylazanium has a molecular weight of 396.38 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-propylazanium is sourced from PubChem (CID 71310880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).