ethyl-dimethyl-octadecylazanium;sulfuric acid

C22H50NO4S+ — CID 90169369

IUPACethyl-dimethyl-octadecylazanium;sulfuric acid
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CC.O=S(=O)(O)O
InChIInChI=1S/C22H48N.H2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(3,4)6-2;1-5(2,3)4/h5-22H2,1-4H3;(H2,1,2,3,4)/q+1;
InChIKeyTWYRKHYAUXDTKR-UHFFFAOYSA-N
MW424.71 g/mol
LogP6.69
Rot. Bonds18

About ethyl-dimethyl-octadecylazanium;sulfuric acid

ethyl-dimethyl-octadecylazanium;sulfuric acid (PubChem CID 90169369) has the molecular formula C22H50NO4S+ and a molecular weight of 424.71 g/mol. Its IUPAC name is ethyl-dimethyl-octadecylazanium;sulfuric acid.

Molecular Properties

Compound Nameethyl-dimethyl-octadecylazanium;sulfuric acid
PubChem CID90169369
Molecular FormulaC22H50NO4S+
Molecular Weight424.71 g/mol
Exact Mass424.35
IUPAC Nameethyl-dimethyl-octadecylazanium;sulfuric acid
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CC.O=S(=O)(O)O
InChIInChI=1S/C22H48N.H2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(3,4)6-2;1-5(2,3)4/h5-22H2,1-4H3;(H2,1,2,3,4)/q+1;
InChIKeyTWYRKHYAUXDTKR-UHFFFAOYSA-N
XLogP6.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.71
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze ethyl-dimethyl-octadecylazanium;sulfuric acid with MolForge

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

Launch Full Analysis

Related Compounds

dodecyl-ethyl-dimethylazanium;methanesulfonic acid
CID 87724332
didecyl(dimethyl)azanium;sulfuric acid
CID 174764452
dimethyl(dioctadecyl)azanium;sulfuric acid
CID 87145734
dimethyl(dioctadecyl)azanium;methanesulfonic acid
CID 18186056
dodecyl-ethyl-dimethylazanium;hydrate
CID 175307815
azane;didecyl(dimethyl)azanium;hydrogen sulfate;sulfuric acid
CID 174851908
didecyl(dimethyl)azanium;hydrogen sulfate
CID 11618701
dimethyl(dioctadecyl)azanium;dodecyl-ethyl-dimethylazanium;dibromide
CID 175504473
ethyl-hexyl-dimethylazanium;bis(trifluoromethanesulfonate);yttrium
CID 159239563
butyl-dimethyl-octylazanium;hydrogen sulfate
CID 122481748
bis(trifluoromethylsulfonyl)phosphane;ethyl-hexyl-dimethylazanium
CID 162622861
12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
CID 15497410

Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-octadecylazanium;sulfuric acid?
The IUPAC name of ethyl-dimethyl-octadecylazanium;sulfuric acid (CID 90169369) is ethyl-dimethyl-octadecylazanium;sulfuric acid.
What is the SMILES notation for ethyl-dimethyl-octadecylazanium;sulfuric acid?
The canonical SMILES for ethyl-dimethyl-octadecylazanium;sulfuric acid is CCCCCCCCCCCCCCCCCC[N+](C)(C)CC.O=S(=O)(O)O.
What is the InChIKey of ethyl-dimethyl-octadecylazanium;sulfuric acid?
The InChIKey is TWYRKHYAUXDTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N.H2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(3,4)6-2;1-5(2,3)4/h5-22H2,1-4H3;(H2,1,2,3,4)/q+1;.
What are the key properties of ethyl-dimethyl-octadecylazanium;sulfuric acid?
ethyl-dimethyl-octadecylazanium;sulfuric acid has a molecular weight of 424.71 g/mol, XLogP of 6.69, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-octadecylazanium;sulfuric acid is sourced from PubChem (CID 90169369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).