N,N-dioctyloctan-1-amine;trifluoromethanesulfonic acid

C25H52F3NO3S — CID 12856127

IUPACN,N-dioctyloctan-1-amine;trifluoromethanesulfonic acid
SMILESCCCCCCCCN(CCCCCCCC)CCCCCCCC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C24H51N.CHF3O3S/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;2-1(3,4)8(5,6)7/h4-24H2,1-3H3;(H,5,6,7)
InChIKeyNWZNCSVMUWDGTB-UHFFFAOYSA-N
MW503.76 g/mol
LogP8.76
Rot. Bonds21

About N,N-dioctyloctan-1-amine;trifluoromethanesulfonic acid

N,N-dioctyloctan-1-amine;trifluoromethanesulfonic acid (PubChem CID 12856127) has the molecular formula C25H52F3NO3S and a molecular weight of 503.76 g/mol. Its IUPAC name is N,N-dioctyloctan-1-amine;trifluoromethanesulfonic acid.

Molecular Properties

Compound NameN,N-dioctyloctan-1-amine;trifluoromethanesulfonic acid
PubChem CID12856127
Molecular FormulaC25H52F3NO3S
Molecular Weight503.76 g/mol
Exact Mass503.36
IUPAC NameN,N-dioctyloctan-1-amine;trifluoromethanesulfonic acid
SMILESCCCCCCCCN(CCCCCCCC)CCCCCCCC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C24H51N.CHF3O3S/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;2-1(3,4)8(5,6)7/h4-24H2,1-3H3;(H,5,6,7)
InChIKeyNWZNCSVMUWDGTB-UHFFFAOYSA-N
XLogP8.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.76
LogP ≤ 58.76
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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Frequently Asked Questions

What is the IUPAC name of N,N-dioctyloctan-1-amine;trifluoromethanesulfonic acid?
The IUPAC name of N,N-dioctyloctan-1-amine;trifluoromethanesulfonic acid (CID 12856127) is N,N-dioctyloctan-1-amine;trifluoromethanesulfonic acid.
What is the SMILES notation for N,N-dioctyloctan-1-amine;trifluoromethanesulfonic acid?
The canonical SMILES for N,N-dioctyloctan-1-amine;trifluoromethanesulfonic acid is CCCCCCCCN(CCCCCCCC)CCCCCCCC.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of N,N-dioctyloctan-1-amine;trifluoromethanesulfonic acid?
The InChIKey is NWZNCSVMUWDGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51N.CHF3O3S/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;2-1(3,4)8(5,6)7/h4-24H2,1-3H3;(H,5,6,7).
What are the key properties of N,N-dioctyloctan-1-amine;trifluoromethanesulfonic acid?
N,N-dioctyloctan-1-amine;trifluoromethanesulfonic acid has a molecular weight of 503.76 g/mol, XLogP of 8.76, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dioctyloctan-1-amine;trifluoromethanesulfonic acid is sourced from PubChem (CID 12856127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).