dimethyl(dioctyl)azanium;trifluoromethanesulfonate

C19H40F3NO3S — CID 18955830

IUPACdimethyl(dioctyl)azanium;trifluoromethanesulfonate
SMILESCCCCCCCC[N+](C)(C)CCCCCCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H40N.CHF3O3S/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2;2-1(3,4)8(5,6)7/h5-18H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyNAHLKKVTKLQZBC-UHFFFAOYSA-M
MW419.59 g/mol
LogP5.84
Rot. Bonds14

About dimethyl(dioctyl)azanium;trifluoromethanesulfonate

dimethyl(dioctyl)azanium;trifluoromethanesulfonate (PubChem CID 18955830) has the molecular formula C19H40F3NO3S and a molecular weight of 419.59 g/mol. Its IUPAC name is dimethyl(dioctyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namedimethyl(dioctyl)azanium;trifluoromethanesulfonate
PubChem CID18955830
Molecular FormulaC19H40F3NO3S
Molecular Weight419.59 g/mol
Exact Mass419.27
IUPAC Namedimethyl(dioctyl)azanium;trifluoromethanesulfonate
SMILESCCCCCCCC[N+](C)(C)CCCCCCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H40N.CHF3O3S/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2;2-1(3,4)8(5,6)7/h5-18H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyNAHLKKVTKLQZBC-UHFFFAOYSA-M
XLogP5.84
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl(dioctyl)azanium;trifluoromethanesulfonate?
The IUPAC name of dimethyl(dioctyl)azanium;trifluoromethanesulfonate (CID 18955830) is dimethyl(dioctyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for dimethyl(dioctyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for dimethyl(dioctyl)azanium;trifluoromethanesulfonate is CCCCCCCC[N+](C)(C)CCCCCCCC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of dimethyl(dioctyl)azanium;trifluoromethanesulfonate?
The InChIKey is NAHLKKVTKLQZBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H40N.CHF3O3S/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2;2-1(3,4)8(5,6)7/h5-18H2,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of dimethyl(dioctyl)azanium;trifluoromethanesulfonate?
dimethyl(dioctyl)azanium;trifluoromethanesulfonate has a molecular weight of 419.59 g/mol, XLogP of 5.84, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(dioctyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 18955830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).