2-aminoethyl(trimethyl)azanium;bis(trifluoromethylsulfonyl)azanide

C7H15F6N3O4S2 — CID 159057881

IUPAC2-aminoethyl(trimethyl)azanium;bis(trifluoromethylsulfonyl)azanide
SMILESC[N+](C)(C)CCN.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H15N2.C2F6NO4S2/c1-7(2,3)5-4-6;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-6H2,1-3H3;/q+1;-1
InChIKeyJYBYVQYRBCMNPM-UHFFFAOYSA-N
MW383.34 g/mol
LogP0.71
Rot. Bonds4

About 2-aminoethyl(trimethyl)azanium;bis(trifluoromethylsulfonyl)azanide

2-aminoethyl(trimethyl)azanium;bis(trifluoromethylsulfonyl)azanide (PubChem CID 159057881) has the molecular formula C7H15F6N3O4S2 and a molecular weight of 383.34 g/mol. Its IUPAC name is 2-aminoethyl(trimethyl)azanium;bis(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name2-aminoethyl(trimethyl)azanium;bis(trifluoromethylsulfonyl)azanide
PubChem CID159057881
Molecular FormulaC7H15F6N3O4S2
Molecular Weight383.34 g/mol
Exact Mass383.04
IUPAC Name2-aminoethyl(trimethyl)azanium;bis(trifluoromethylsulfonyl)azanide
SMILESC[N+](C)(C)CCN.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H15N2.C2F6NO4S2/c1-7(2,3)5-4-6;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-6H2,1-3H3;/q+1;-1
InChIKeyJYBYVQYRBCMNPM-UHFFFAOYSA-N
XLogP0.71
TPSA108.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-aminoethyl(trimethyl)azanium;bis(trifluoromethylsulfonyl)azanide?
The IUPAC name of 2-aminoethyl(trimethyl)azanium;bis(trifluoromethylsulfonyl)azanide (CID 159057881) is 2-aminoethyl(trimethyl)azanium;bis(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for 2-aminoethyl(trimethyl)azanium;bis(trifluoromethylsulfonyl)azanide?
The canonical SMILES for 2-aminoethyl(trimethyl)azanium;bis(trifluoromethylsulfonyl)azanide is C[N+](C)(C)CCN.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-aminoethyl(trimethyl)azanium;bis(trifluoromethylsulfonyl)azanide?
The InChIKey is JYBYVQYRBCMNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H15N2.C2F6NO4S2/c1-7(2,3)5-4-6;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-6H2,1-3H3;/q+1;-1.
What are the key properties of 2-aminoethyl(trimethyl)azanium;bis(trifluoromethylsulfonyl)azanide?
2-aminoethyl(trimethyl)azanium;bis(trifluoromethylsulfonyl)azanide has a molecular weight of 383.34 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl(trimethyl)azanium;bis(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 159057881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).