bis(trifluoromethylsulfonyl)azanide;tributyl(octyl)azanium

C22H44F6N2O4S2 — CID 87089604

IUPACbis(trifluoromethylsulfonyl)azanide;tributyl(octyl)azanium
SMILESCCCCCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H44N.C2F6NO4S2/c1-5-9-13-14-15-16-20-21(17-10-6-2,18-11-7-3)19-12-8-4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-20H2,1-4H3;/q+1;-1
InChIKeyGNQPPMUIOSTRRK-UHFFFAOYSA-N
MW578.73 g/mol
LogP7.62
Rot. Bonds18

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

bis(trifluoromethylsulfonyl)azanide;tributyl(octyl)azanium (PubChem CID 87089604) has the molecular formula C22H44F6N2O4S2 and a molecular weight of 578.73 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;tributyl(octyl)azanium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;tributyl(octyl)azanium
PubChem CID87089604
Molecular FormulaC22H44F6N2O4S2
Molecular Weight578.73 g/mol
Exact Mass578.26
IUPAC Namebis(trifluoromethylsulfonyl)azanide;tributyl(octyl)azanium
SMILESCCCCCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H44N.C2F6NO4S2/c1-5-9-13-14-15-16-20-21(17-10-6-2,18-11-7-3)19-12-8-4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-20H2,1-4H3;/q+1;-1
InChIKeyGNQPPMUIOSTRRK-UHFFFAOYSA-N
XLogP7.62
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.73
LogP ≤ 57.62
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(octyl)azanium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;tributyl(octyl)azanium (CID 87089604) is bis(trifluoromethylsulfonyl)azanide;tributyl(octyl)azanium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;tributyl(octyl)azanium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;tributyl(octyl)azanium is CCCCCCCC[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(octyl)azanium?
The InChIKey is GNQPPMUIOSTRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H44N.C2F6NO4S2/c1-5-9-13-14-15-16-20-21(17-10-6-2,18-11-7-3)19-12-8-4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-20H2,1-4H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;tributyl(octyl)azanium?
bis(trifluoromethylsulfonyl)azanide;tributyl(octyl)azanium has a molecular weight of 578.73 g/mol, XLogP of 7.62, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;tributyl(octyl)azanium is sourced from PubChem (CID 87089604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).