bis(trifluoromethylsulfonyl)azanide;tetraoctylazanium

C34H68F6N2O4S2 — CID 11181779

IUPACbis(trifluoromethylsulfonyl)azanide;tetraoctylazanium
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C32H68N.C2F6NO4S2/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-32H2,1-4H3;/q+1;-1
InChIKeyRNNKOIIZECPRKX-UHFFFAOYSA-N
MW747.05 g/mol
LogP12.30
Rot. Bonds30

About bis(trifluoromethylsulfonyl)azanide;tetraoctylazanium

bis(trifluoromethylsulfonyl)azanide;tetraoctylazanium (PubChem CID 11181779) has the molecular formula C34H68F6N2O4S2 and a molecular weight of 747.05 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;tetraoctylazanium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;tetraoctylazanium
PubChem CID11181779
Molecular FormulaC34H68F6N2O4S2
Molecular Weight747.05 g/mol
Exact Mass746.45
IUPAC Namebis(trifluoromethylsulfonyl)azanide;tetraoctylazanium
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C32H68N.C2F6NO4S2/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-32H2,1-4H3;/q+1;-1
InChIKeyRNNKOIIZECPRKX-UHFFFAOYSA-N
XLogP12.30
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.05
LogP ≤ 512.30
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;tetraoctylazanium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;tetraoctylazanium (CID 11181779) is bis(trifluoromethylsulfonyl)azanide;tetraoctylazanium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;tetraoctylazanium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;tetraoctylazanium is CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;tetraoctylazanium?
The InChIKey is RNNKOIIZECPRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H68N.C2F6NO4S2/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-32H2,1-4H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;tetraoctylazanium?
bis(trifluoromethylsulfonyl)azanide;tetraoctylazanium has a molecular weight of 747.05 g/mol, XLogP of 12.30, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;tetraoctylazanium is sourced from PubChem (CID 11181779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).