5,6-dibutyldodecan-5-amine;trifluoromethanesulfonic acid

C21H44F3NO3S — CID 173004304

IUPAC5,6-dibutyldodecan-5-amine;trifluoromethanesulfonic acid
SMILESCCCCCCC(CCCC)C(N)(CCCC)CCCC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C20H43N.CHF3O3S/c1-5-9-13-14-16-19(15-10-6-2)20(21,17-11-7-3)18-12-8-4;2-1(3,4)8(5,6)7/h19H,5-18,21H2,1-4H3;(H,5,6,7)
InChIKeyADOOUJQIMNYZSL-UHFFFAOYSA-N
MW447.65 g/mol
LogP7.24
Rot. Bonds15

About 5,6-dibutyldodecan-5-amine;trifluoromethanesulfonic acid

5,6-dibutyldodecan-5-amine;trifluoromethanesulfonic acid (PubChem CID 173004304) has the molecular formula C21H44F3NO3S and a molecular weight of 447.65 g/mol. Its IUPAC name is 5,6-dibutyldodecan-5-amine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name5,6-dibutyldodecan-5-amine;trifluoromethanesulfonic acid
PubChem CID173004304
Molecular FormulaC21H44F3NO3S
Molecular Weight447.65 g/mol
Exact Mass447.30
IUPAC Name5,6-dibutyldodecan-5-amine;trifluoromethanesulfonic acid
SMILESCCCCCCC(CCCC)C(N)(CCCC)CCCC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C20H43N.CHF3O3S/c1-5-9-13-14-16-19(15-10-6-2)20(21,17-11-7-3)18-12-8-4;2-1(3,4)8(5,6)7/h19H,5-18,21H2,1-4H3;(H,5,6,7)
InChIKeyADOOUJQIMNYZSL-UHFFFAOYSA-N
XLogP7.24
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.65
LogP ≤ 57.24
H-Bond Donors ≤ 52
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 5,6-dibutyldodecan-5-amine;trifluoromethanesulfonic acid?
The IUPAC name of 5,6-dibutyldodecan-5-amine;trifluoromethanesulfonic acid (CID 173004304) is 5,6-dibutyldodecan-5-amine;trifluoromethanesulfonic acid.
What is the SMILES notation for 5,6-dibutyldodecan-5-amine;trifluoromethanesulfonic acid?
The canonical SMILES for 5,6-dibutyldodecan-5-amine;trifluoromethanesulfonic acid is CCCCCCC(CCCC)C(N)(CCCC)CCCC.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 5,6-dibutyldodecan-5-amine;trifluoromethanesulfonic acid?
The InChIKey is ADOOUJQIMNYZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N.CHF3O3S/c1-5-9-13-14-16-19(15-10-6-2)20(21,17-11-7-3)18-12-8-4;2-1(3,4)8(5,6)7/h19H,5-18,21H2,1-4H3;(H,5,6,7).
What are the key properties of 5,6-dibutyldodecan-5-amine;trifluoromethanesulfonic acid?
5,6-dibutyldodecan-5-amine;trifluoromethanesulfonic acid has a molecular weight of 447.65 g/mol, XLogP of 7.24, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibutyldodecan-5-amine;trifluoromethanesulfonic acid is sourced from PubChem (CID 173004304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).