2,3-dimethylnonadecan-2-amine;trifluoromethanesulfonic acid

C22H46F3NO3S — CID 126642618

IUPAC2,3-dimethylnonadecan-2-amine;trifluoromethanesulfonic acid
SMILESCCCCCCCCCCCCCCCCC(C)C(C)(C)N.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C21H45N.CHF3O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)21(3,4)22;2-1(3,4)8(5,6)7/h20H,5-19,22H2,1-4H3;(H,5,6,7)
InChIKeyIVQRWBOSSANVDF-UHFFFAOYSA-N
MW461.68 g/mol
LogP7.63
Rot. Bonds16

About 2,3-dimethylnonadecan-2-amine;trifluoromethanesulfonic acid

2,3-dimethylnonadecan-2-amine;trifluoromethanesulfonic acid (PubChem CID 126642618) has the molecular formula C22H46F3NO3S and a molecular weight of 461.68 g/mol. Its IUPAC name is 2,3-dimethylnonadecan-2-amine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2,3-dimethylnonadecan-2-amine;trifluoromethanesulfonic acid
PubChem CID126642618
Molecular FormulaC22H46F3NO3S
Molecular Weight461.68 g/mol
Exact Mass461.32
IUPAC Name2,3-dimethylnonadecan-2-amine;trifluoromethanesulfonic acid
SMILESCCCCCCCCCCCCCCCCC(C)C(C)(C)N.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C21H45N.CHF3O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)21(3,4)22;2-1(3,4)8(5,6)7/h20H,5-19,22H2,1-4H3;(H,5,6,7)
InChIKeyIVQRWBOSSANVDF-UHFFFAOYSA-N
XLogP7.63
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.68
LogP ≤ 57.63
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 2,3-dimethylnonadecan-2-amine;trifluoromethanesulfonic acid?
The IUPAC name of 2,3-dimethylnonadecan-2-amine;trifluoromethanesulfonic acid (CID 126642618) is 2,3-dimethylnonadecan-2-amine;trifluoromethanesulfonic acid.
What is the SMILES notation for 2,3-dimethylnonadecan-2-amine;trifluoromethanesulfonic acid?
The canonical SMILES for 2,3-dimethylnonadecan-2-amine;trifluoromethanesulfonic acid is CCCCCCCCCCCCCCCCC(C)C(C)(C)N.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2,3-dimethylnonadecan-2-amine;trifluoromethanesulfonic acid?
The InChIKey is IVQRWBOSSANVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45N.CHF3O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)21(3,4)22;2-1(3,4)8(5,6)7/h20H,5-19,22H2,1-4H3;(H,5,6,7).
What are the key properties of 2,3-dimethylnonadecan-2-amine;trifluoromethanesulfonic acid?
2,3-dimethylnonadecan-2-amine;trifluoromethanesulfonic acid has a molecular weight of 461.68 g/mol, XLogP of 7.63, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylnonadecan-2-amine;trifluoromethanesulfonic acid is sourced from PubChem (CID 126642618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).