bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-(oxiran-2-ylmethyl)azanium

C9H16F6N2O5S2 — CID 141357939

IUPACbis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-(oxiran-2-ylmethyl)azanium
SMILESCC[N+](C)(C)CC1CO1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H16NO.C2F6NO4S2/c1-4-8(2,3)5-7-6-9-7;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7H,4-6H2,1-3H3;/q+1;-1
InChIKeyMDDFEFHPMDYQMR-UHFFFAOYSA-N
MW410.36 g/mol
LogP1.54
Rot. Bonds5

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

bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-(oxiran-2-ylmethyl)azanium (PubChem CID 141357939) has the molecular formula C9H16F6N2O5S2 and a molecular weight of 410.36 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-(oxiran-2-ylmethyl)azanium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-(oxiran-2-ylmethyl)azanium
PubChem CID141357939
Molecular FormulaC9H16F6N2O5S2
Molecular Weight410.36 g/mol
Exact Mass410.04
IUPAC Namebis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-(oxiran-2-ylmethyl)azanium
SMILESCC[N+](C)(C)CC1CO1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H16NO.C2F6NO4S2/c1-4-8(2,3)5-7-6-9-7;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7H,4-6H2,1-3H3;/q+1;-1
InChIKeyMDDFEFHPMDYQMR-UHFFFAOYSA-N
XLogP1.54
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-(oxiran-2-ylmethyl)azanium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-(oxiran-2-ylmethyl)azanium (CID 141357939) is bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-(oxiran-2-ylmethyl)azanium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-(oxiran-2-ylmethyl)azanium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-(oxiran-2-ylmethyl)azanium is CC[N+](C)(C)CC1CO1.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-(oxiran-2-ylmethyl)azanium?
The InChIKey is MDDFEFHPMDYQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16NO.C2F6NO4S2/c1-4-8(2,3)5-7-6-9-7;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7H,4-6H2,1-3H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-(oxiran-2-ylmethyl)azanium?
bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-(oxiran-2-ylmethyl)azanium has a molecular weight of 410.36 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-(oxiran-2-ylmethyl)azanium is sourced from PubChem (CID 141357939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).