bis(trifluoromethylsulfonyl)azanide;tributyl(heptyl)azanium

C21H42F6N2O4S2 — CID 25173211

IUPACbis(trifluoromethylsulfonyl)azanide;tributyl(heptyl)azanium
SMILESCCCCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H42N.C2F6NO4S2/c1-5-9-13-14-15-19-20(16-10-6-2,17-11-7-3)18-12-8-4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-19H2,1-4H3;/q+1;-1
InChIKeyOSFIOHXRXLODGX-UHFFFAOYSA-N
MW564.70 g/mol
LogP7.23
Rot. Bonds17

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

bis(trifluoromethylsulfonyl)azanide;tributyl(heptyl)azanium (PubChem CID 25173211) has the molecular formula C21H42F6N2O4S2 and a molecular weight of 564.70 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;tributyl(heptyl)azanium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;tributyl(heptyl)azanium
PubChem CID25173211
Molecular FormulaC21H42F6N2O4S2
Molecular Weight564.70 g/mol
Exact Mass564.25
IUPAC Namebis(trifluoromethylsulfonyl)azanide;tributyl(heptyl)azanium
SMILESCCCCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H42N.C2F6NO4S2/c1-5-9-13-14-15-19-20(16-10-6-2,17-11-7-3)18-12-8-4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-19H2,1-4H3;/q+1;-1
InChIKeyOSFIOHXRXLODGX-UHFFFAOYSA-N
XLogP7.23
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.70
LogP ≤ 57.23
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(heptyl)azanium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;tributyl(heptyl)azanium (CID 25173211) is bis(trifluoromethylsulfonyl)azanide;tributyl(heptyl)azanium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;tributyl(heptyl)azanium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;tributyl(heptyl)azanium is CCCCCCC[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(heptyl)azanium?
The InChIKey is OSFIOHXRXLODGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H42N.C2F6NO4S2/c1-5-9-13-14-15-19-20(16-10-6-2,17-11-7-3)18-12-8-4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-19H2,1-4H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;tributyl(heptyl)azanium?
bis(trifluoromethylsulfonyl)azanide;tributyl(heptyl)azanium has a molecular weight of 564.70 g/mol, XLogP of 7.23, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;tributyl(heptyl)azanium is sourced from PubChem (CID 25173211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).