didecyl(dimethyl)azanium;trifluoromethanesulfonate

C23H48F3NO3S — CID 15603911

IUPACdidecyl(dimethyl)azanium;trifluoromethanesulfonate
SMILESCCCCCCCCCC[N+](C)(C)CCCCCCCCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H48N.CHF3O3S/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;2-1(3,4)8(5,6)7/h5-22H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyKNGKMSNSHKRXOJ-UHFFFAOYSA-M
MW475.70 g/mol
LogP7.40
Rot. Bonds18

About didecyl(dimethyl)azanium;trifluoromethanesulfonate

didecyl(dimethyl)azanium;trifluoromethanesulfonate (PubChem CID 15603911) has the molecular formula C23H48F3NO3S and a molecular weight of 475.70 g/mol. Its IUPAC name is didecyl(dimethyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namedidecyl(dimethyl)azanium;trifluoromethanesulfonate
PubChem CID15603911
Molecular FormulaC23H48F3NO3S
Molecular Weight475.70 g/mol
Exact Mass475.33
IUPAC Namedidecyl(dimethyl)azanium;trifluoromethanesulfonate
SMILESCCCCCCCCCC[N+](C)(C)CCCCCCCCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H48N.CHF3O3S/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;2-1(3,4)8(5,6)7/h5-22H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyKNGKMSNSHKRXOJ-UHFFFAOYSA-M
XLogP7.40
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.70
LogP ≤ 57.40
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 didecyl(dimethyl)azanium;trifluoromethanesulfonate?
The IUPAC name of didecyl(dimethyl)azanium;trifluoromethanesulfonate (CID 15603911) is didecyl(dimethyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for didecyl(dimethyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for didecyl(dimethyl)azanium;trifluoromethanesulfonate is CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of didecyl(dimethyl)azanium;trifluoromethanesulfonate?
The InChIKey is KNGKMSNSHKRXOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H48N.CHF3O3S/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;2-1(3,4)8(5,6)7/h5-22H2,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of didecyl(dimethyl)azanium;trifluoromethanesulfonate?
didecyl(dimethyl)azanium;trifluoromethanesulfonate has a molecular weight of 475.70 g/mol, XLogP of 7.40, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl(dimethyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 15603911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).