bis(trifluoromethylsulfonyl)azanide;tributyl(hexyl)azanium

C20H40F6N2O4S2 — CID 25185927

IUPACbis(trifluoromethylsulfonyl)azanide;tributyl(hexyl)azanium
SMILESCCCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H40N.C2F6NO4S2/c1-5-9-13-14-18-19(15-10-6-2,16-11-7-3)17-12-8-4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-18H2,1-4H3;/q+1;-1
InChIKeyDYIJKSACJPQNQJ-UHFFFAOYSA-N
MW550.67 g/mol
LogP6.84
Rot. Bonds16

About bis(trifluoromethylsulfonyl)azanide;tributyl(hexyl)azanium

bis(trifluoromethylsulfonyl)azanide;tributyl(hexyl)azanium (PubChem CID 25185927) has the molecular formula C20H40F6N2O4S2 and a molecular weight of 550.67 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;tributyl(hexyl)azanium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;tributyl(hexyl)azanium
PubChem CID25185927
Molecular FormulaC20H40F6N2O4S2
Molecular Weight550.67 g/mol
Exact Mass550.23
IUPAC Namebis(trifluoromethylsulfonyl)azanide;tributyl(hexyl)azanium
SMILESCCCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H40N.C2F6NO4S2/c1-5-9-13-14-18-19(15-10-6-2,16-11-7-3)17-12-8-4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-18H2,1-4H3;/q+1;-1
InChIKeyDYIJKSACJPQNQJ-UHFFFAOYSA-N
XLogP6.84
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.67
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;tributyl(hexyl)azanium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;tributyl(hexyl)azanium (CID 25185927) is bis(trifluoromethylsulfonyl)azanide;tributyl(hexyl)azanium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;tributyl(hexyl)azanium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;tributyl(hexyl)azanium is CCCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;tributyl(hexyl)azanium?
The InChIKey is DYIJKSACJPQNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N.C2F6NO4S2/c1-5-9-13-14-18-19(15-10-6-2,16-11-7-3)17-12-8-4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-18H2,1-4H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;tributyl(hexyl)azanium?
bis(trifluoromethylsulfonyl)azanide;tributyl(hexyl)azanium has a molecular weight of 550.67 g/mol, XLogP of 6.84, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;tributyl(hexyl)azanium is sourced from PubChem (CID 25185927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).