tributyl(heptyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C21H43F6N2O4S2+ — CID 87089398

IUPACtributyl(heptyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H42N.C2HF6NO4S2/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;9H/q+1;
InChIKeyKWOKHJWJFKFXKU-UHFFFAOYSA-N
MW565.71 g/mol
LogP6.45
Rot. Bonds17

About tributyl(heptyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

tributyl(heptyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 87089398) has the molecular formula C21H43F6N2O4S2+ and a molecular weight of 565.71 g/mol. Its IUPAC name is tributyl(heptyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Nametributyl(heptyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID87089398
Molecular FormulaC21H43F6N2O4S2+
Molecular Weight565.71 g/mol
Exact Mass565.26
IUPAC Nametributyl(heptyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H42N.C2HF6NO4S2/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;9H/q+1;
InChIKeyKWOKHJWJFKFXKU-UHFFFAOYSA-N
XLogP6.45
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 56.45
H-Bond Donors ≤ 51
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 tributyl(heptyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of tributyl(heptyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 87089398) is tributyl(heptyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for tributyl(heptyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for tributyl(heptyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCCCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of tributyl(heptyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is KWOKHJWJFKFXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H42N.C2HF6NO4S2/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;9H/q+1;.
What are the key properties of tributyl(heptyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
tributyl(heptyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 565.71 g/mol, XLogP of 6.45, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(heptyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 87089398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).