dimethyl(dioctadecyl)azanium;trifluoromethanesulfonate

C39H80F3NO3S — CID 18186058

IUPACdimethyl(dioctadecyl)azanium;trifluoromethanesulfonate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C38H80N.CHF3O3S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;2-1(3,4)8(5,6)7/h5-38H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyLXZDOBYQXKTHEF-UHFFFAOYSA-M
MW700.13 g/mol
LogP13.64
Rot. Bonds34

About dimethyl(dioctadecyl)azanium;trifluoromethanesulfonate

dimethyl(dioctadecyl)azanium;trifluoromethanesulfonate (PubChem CID 18186058) has the molecular formula C39H80F3NO3S and a molecular weight of 700.13 g/mol. Its IUPAC name is dimethyl(dioctadecyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namedimethyl(dioctadecyl)azanium;trifluoromethanesulfonate
PubChem CID18186058
Molecular FormulaC39H80F3NO3S
Molecular Weight700.13 g/mol
Exact Mass699.58
IUPAC Namedimethyl(dioctadecyl)azanium;trifluoromethanesulfonate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C38H80N.CHF3O3S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;2-1(3,4)8(5,6)7/h5-38H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyLXZDOBYQXKTHEF-UHFFFAOYSA-M
XLogP13.64
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.13
LogP ≤ 513.64
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'}

Analyze dimethyl(dioctadecyl)azanium;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl(dioctadecyl)azanium;trifluoromethanesulfonate?
The IUPAC name of dimethyl(dioctadecyl)azanium;trifluoromethanesulfonate (CID 18186058) is dimethyl(dioctadecyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for dimethyl(dioctadecyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for dimethyl(dioctadecyl)azanium;trifluoromethanesulfonate is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of dimethyl(dioctadecyl)azanium;trifluoromethanesulfonate?
The InChIKey is LXZDOBYQXKTHEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H80N.CHF3O3S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;2-1(3,4)8(5,6)7/h5-38H2,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of dimethyl(dioctadecyl)azanium;trifluoromethanesulfonate?
dimethyl(dioctadecyl)azanium;trifluoromethanesulfonate has a molecular weight of 700.13 g/mol, XLogP of 13.64, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(dioctadecyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 18186058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).