bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-(2-phenylethyl)azanium

C14H20F6N2O4S2 — CID 121234255

IUPACbis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-(2-phenylethyl)azanium
SMILESCC[N+](C)(C)CCc1ccccc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H20N.C2F6NO4S2/c1-4-13(2,3)11-10-12-8-6-5-7-9-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-9H,4,10-11H2,1-3H3;/q+1;-1
InChIKeyXVNMSYLRWLNKMT-UHFFFAOYSA-N
MW458.45 g/mol
LogP3.38
Rot. Bonds6

About bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-(2-phenylethyl)azanium

bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-(2-phenylethyl)azanium (PubChem CID 121234255) has the molecular formula C14H20F6N2O4S2 and a molecular weight of 458.45 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-(2-phenylethyl)azanium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-(2-phenylethyl)azanium
PubChem CID121234255
Molecular FormulaC14H20F6N2O4S2
Molecular Weight458.45 g/mol
Exact Mass458.08
IUPAC Namebis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-(2-phenylethyl)azanium
SMILESCC[N+](C)(C)CCc1ccccc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H20N.C2F6NO4S2/c1-4-13(2,3)11-10-12-8-6-5-7-9-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-9H,4,10-11H2,1-3H3;/q+1;-1
InChIKeyXVNMSYLRWLNKMT-UHFFFAOYSA-N
XLogP3.38
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-(2-phenylethyl)azanium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-(2-phenylethyl)azanium (CID 121234255) is bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-(2-phenylethyl)azanium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-(2-phenylethyl)azanium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-(2-phenylethyl)azanium is CC[N+](C)(C)CCc1ccccc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-(2-phenylethyl)azanium?
The InChIKey is XVNMSYLRWLNKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N.C2F6NO4S2/c1-4-13(2,3)11-10-12-8-6-5-7-9-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-9H,4,10-11H2,1-3H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-(2-phenylethyl)azanium?
bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-(2-phenylethyl)azanium has a molecular weight of 458.45 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-(2-phenylethyl)azanium is sourced from PubChem (CID 121234255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).