3-hydroxypropyl(trimethyl)azanium;bis(trifluoromethanesulfonamide)

C8H20F6N3O5S2+ — CID 87509346

IUPAC3-hydroxypropyl(trimethyl)azanium;bis(trifluoromethanesulfonamide)
SMILESC[N+](C)(C)CCCO.NS(=O)(=O)C(F)(F)F.NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H16NO.2CH2F3NO2S/c1-7(2,3)5-4-6-8;2*2-1(3,4)8(5,6)7/h8H,4-6H2,1-3H3;2*(H2,5,6,7)/q+1;;
InChIKeyYFQXXVNCOXUBQK-UHFFFAOYSA-N
MW416.39 g/mol
LogP-0.34
Rot. Bonds3

About 3-hydroxypropyl(trimethyl)azanium;bis(trifluoromethanesulfonamide)

3-hydroxypropyl(trimethyl)azanium;bis(trifluoromethanesulfonamide) (PubChem CID 87509346) has the molecular formula C8H20F6N3O5S2+ and a molecular weight of 416.39 g/mol. Its IUPAC name is 3-hydroxypropyl(trimethyl)azanium;bis(trifluoromethanesulfonamide).

Molecular Properties

Compound Name3-hydroxypropyl(trimethyl)azanium;bis(trifluoromethanesulfonamide)
PubChem CID87509346
Molecular FormulaC8H20F6N3O5S2+
Molecular Weight416.39 g/mol
Exact Mass416.07
IUPAC Name3-hydroxypropyl(trimethyl)azanium;bis(trifluoromethanesulfonamide)
SMILESC[N+](C)(C)CCCO.NS(=O)(=O)C(F)(F)F.NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H16NO.2CH2F3NO2S/c1-7(2,3)5-4-6-8;2*2-1(3,4)8(5,6)7/h8H,4-6H2,1-3H3;2*(H2,5,6,7)/q+1;;
InChIKeyYFQXXVNCOXUBQK-UHFFFAOYSA-N
XLogP-0.34
TPSA140.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
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 3-hydroxypropyl(trimethyl)azanium;bis(trifluoromethanesulfonamide)?
The IUPAC name of 3-hydroxypropyl(trimethyl)azanium;bis(trifluoromethanesulfonamide) (CID 87509346) is 3-hydroxypropyl(trimethyl)azanium;bis(trifluoromethanesulfonamide).
What is the SMILES notation for 3-hydroxypropyl(trimethyl)azanium;bis(trifluoromethanesulfonamide)?
The canonical SMILES for 3-hydroxypropyl(trimethyl)azanium;bis(trifluoromethanesulfonamide) is C[N+](C)(C)CCCO.NS(=O)(=O)C(F)(F)F.NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-hydroxypropyl(trimethyl)azanium;bis(trifluoromethanesulfonamide)?
The InChIKey is YFQXXVNCOXUBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16NO.2CH2F3NO2S/c1-7(2,3)5-4-6-8;2*2-1(3,4)8(5,6)7/h8H,4-6H2,1-3H3;2*(H2,5,6,7)/q+1;;.
What are the key properties of 3-hydroxypropyl(trimethyl)azanium;bis(trifluoromethanesulfonamide)?
3-hydroxypropyl(trimethyl)azanium;bis(trifluoromethanesulfonamide) has a molecular weight of 416.39 g/mol, XLogP of -0.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl(trimethyl)azanium;bis(trifluoromethanesulfonamide) is sourced from PubChem (CID 87509346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).