octadecylazanium;trifluoromethanesulfonate

C19H40F3NO3S — CID 18186050

IUPACoctadecylazanium;trifluoromethanesulfonate
SMILESCCCCCCCCCCCCCCCCCC[NH3+].O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H39N.CHF3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;2-1(3,4)8(5,6)7/h2-19H2,1H3;(H,5,6,7)
InChIKeyQBKGDYNLCYBUMF-UHFFFAOYSA-N
MW419.59 g/mol
LogP5.54
Rot. Bonds16

About octadecylazanium;trifluoromethanesulfonate

octadecylazanium;trifluoromethanesulfonate (PubChem CID 18186050) has the molecular formula C19H40F3NO3S and a molecular weight of 419.59 g/mol. Its IUPAC name is octadecylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Nameoctadecylazanium;trifluoromethanesulfonate
PubChem CID18186050
Molecular FormulaC19H40F3NO3S
Molecular Weight419.59 g/mol
Exact Mass419.27
IUPAC Nameoctadecylazanium;trifluoromethanesulfonate
SMILESCCCCCCCCCCCCCCCCCC[NH3+].O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H39N.CHF3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;2-1(3,4)8(5,6)7/h2-19H2,1H3;(H,5,6,7)
InChIKeyQBKGDYNLCYBUMF-UHFFFAOYSA-N
XLogP5.54
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-dodecyl-1,1,1-trifluoromethanesulfonamide
CID 87227510
N-decyl-1,1,1-trifluoromethanesulfonamide
CID 87227692
N-(7,7,7-trifluoroheptyl)methanesulfonamide
CID 138981048
N-cyclopentadecyl-1,1,1-trifluoromethanesulfonamide
CID 177855031
1-Octanesulfonamide, N-dodecyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-
CID 156603
Dodecan-1-amine;trifluoromethanesulfonic acid
CID 12856129
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonic acid;octadecan-1-amine
CID 14596326
Trifluoromethanesulfonate;trioctylazanium
CID 19765319
N-decyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
CID 20406355
1,1,2,2,3,3,4,4,4-nonafluoro-N-octadecylbutane-1-sulfonamide
CID 20406357
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-octadecyloctane-1-sulfonamide
CID 20406359
N-Decylperfluorooctanesulfonamide
CID 22352717

Frequently Asked Questions

What is the IUPAC name of octadecylazanium;trifluoromethanesulfonate?
The IUPAC name of octadecylazanium;trifluoromethanesulfonate (CID 18186050) is octadecylazanium;trifluoromethanesulfonate.
What is the SMILES notation for octadecylazanium;trifluoromethanesulfonate?
The canonical SMILES for octadecylazanium;trifluoromethanesulfonate is CCCCCCCCCCCCCCCCCC[NH3+].O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of octadecylazanium;trifluoromethanesulfonate?
The InChIKey is QBKGDYNLCYBUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N.CHF3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;2-1(3,4)8(5,6)7/h2-19H2,1H3;(H,5,6,7).
What are the key properties of octadecylazanium;trifluoromethanesulfonate?
octadecylazanium;trifluoromethanesulfonate has a molecular weight of 419.59 g/mol, XLogP of 5.54, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 18186050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).