2-aminoethyl(trimethyl)azanium;azane;bis(trifluoromethanesulfinate)

C7H18F6N3O4S2- — CID 159087981

IUPAC2-aminoethyl(trimethyl)azanium;azane;bis(trifluoromethanesulfinate)
SMILESC[N+](C)(C)CCN.N.O=S([O-])C(F)(F)F.O=S([O-])C(F)(F)F
InChIInChI=1S/C5H15N2.2CHF3O2S.H3N/c1-7(2,3)5-4-6;2*2-1(3,4)7(5)6;/h4-6H2,1-3H3;2*(H,5,6);1H3/q+1;;;/p-2
InChIKeyCSBMQBBVCHMOIL-UHFFFAOYSA-L
MW386.36 g/mol
LogP0.58
Rot. Bonds2

About 2-aminoethyl(trimethyl)azanium;azane;bis(trifluoromethanesulfinate)

2-aminoethyl(trimethyl)azanium;azane;bis(trifluoromethanesulfinate) (PubChem CID 159087981) has the molecular formula C7H18F6N3O4S2- and a molecular weight of 386.36 g/mol. Its IUPAC name is 2-aminoethyl(trimethyl)azanium;azane;bis(trifluoromethanesulfinate).

Molecular Properties

Compound Name2-aminoethyl(trimethyl)azanium;azane;bis(trifluoromethanesulfinate)
PubChem CID159087981
Molecular FormulaC7H18F6N3O4S2-
Molecular Weight386.36 g/mol
Exact Mass386.06
IUPAC Name2-aminoethyl(trimethyl)azanium;azane;bis(trifluoromethanesulfinate)
SMILESC[N+](C)(C)CCN.N.O=S([O-])C(F)(F)F.O=S([O-])C(F)(F)F
InChIInChI=1S/C5H15N2.2CHF3O2S.H3N/c1-7(2,3)5-4-6;2*2-1(3,4)7(5)6;/h4-6H2,1-3H3;2*(H,5,6);1H3/q+1;;;/p-2
InChIKeyCSBMQBBVCHMOIL-UHFFFAOYSA-L
XLogP0.58
TPSA141.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl(trimethyl)azanium;azane;bis(trifluoromethanesulfinate)?
The IUPAC name of 2-aminoethyl(trimethyl)azanium;azane;bis(trifluoromethanesulfinate) (CID 159087981) is 2-aminoethyl(trimethyl)azanium;azane;bis(trifluoromethanesulfinate).
What is the SMILES notation for 2-aminoethyl(trimethyl)azanium;azane;bis(trifluoromethanesulfinate)?
The canonical SMILES for 2-aminoethyl(trimethyl)azanium;azane;bis(trifluoromethanesulfinate) is C[N+](C)(C)CCN.N.O=S([O-])C(F)(F)F.O=S([O-])C(F)(F)F.
What is the InChIKey of 2-aminoethyl(trimethyl)azanium;azane;bis(trifluoromethanesulfinate)?
The InChIKey is CSBMQBBVCHMOIL-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H15N2.2CHF3O2S.H3N/c1-7(2,3)5-4-6;2*2-1(3,4)7(5)6;/h4-6H2,1-3H3;2*(H,5,6);1H3/q+1;;;/p-2.
What are the key properties of 2-aminoethyl(trimethyl)azanium;azane;bis(trifluoromethanesulfinate)?
2-aminoethyl(trimethyl)azanium;azane;bis(trifluoromethanesulfinate) has a molecular weight of 386.36 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl(trimethyl)azanium;azane;bis(trifluoromethanesulfinate) is sourced from PubChem (CID 159087981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).