ethyl-dimethyl-octadecanoylazanium;sulfuric acid

C22H48NO5S+ — CID 174382530

IUPACethyl-dimethyl-octadecanoylazanium;sulfuric acid
SMILESCCCCCCCCCCCCCCCCCC(=O)[N+](C)(C)CC.O=S(=O)(O)O
InChIInChI=1S/C22H46NO.H2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23(3,4)6-2;1-5(2,3)4/h5-21H2,1-4H3;(H2,1,2,3,4)/q+1;
InChIKeyYAOLSYXTPYZEJF-UHFFFAOYSA-N
MW438.70 g/mol
LogP6.22
Rot. Bonds17

About ethyl-dimethyl-octadecanoylazanium;sulfuric acid

ethyl-dimethyl-octadecanoylazanium;sulfuric acid (PubChem CID 174382530) has the molecular formula C22H48NO5S+ and a molecular weight of 438.70 g/mol. Its IUPAC name is ethyl-dimethyl-octadecanoylazanium;sulfuric acid.

Molecular Properties

Compound Nameethyl-dimethyl-octadecanoylazanium;sulfuric acid
PubChem CID174382530
Molecular FormulaC22H48NO5S+
Molecular Weight438.70 g/mol
Exact Mass438.32
IUPAC Nameethyl-dimethyl-octadecanoylazanium;sulfuric acid
SMILESCCCCCCCCCCCCCCCCCC(=O)[N+](C)(C)CC.O=S(=O)(O)O
InChIInChI=1S/C22H46NO.H2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23(3,4)6-2;1-5(2,3)4/h5-21H2,1-4H3;(H2,1,2,3,4)/q+1;
InChIKeyYAOLSYXTPYZEJF-UHFFFAOYSA-N
XLogP6.22
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 56.22
H-Bond Donors ≤ 52
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'}

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Related Compounds

ethyl-dimethyl-tetradecanoylazanium chloride
CID 142704587
ethyl-di(hexadecanoyl)-methylazanium;sulfuric acid
CID 175238516
dimethyl-octadecanoyl-(3-sulfopropyl)azanium
CID 101150998
di(dodecanoyl)-dimethylazanium
CID 46207720
2-hydroxyethyl-dimethyl-octadecanoylazanium
CID 21145645
sulfuric acid;tridecane
CID 91872702
ethyl-tri(octanoyl)azanium
CID 88828447
octadecanoic acid;sulfuric acid;hydrochloride
CID 173286846
sodium;sulfuric acid;tetradecane
CID 170922474
ethyl-dimethyl-octadecylazanium;sulfuric acid
CID 90169369
sodium;hydride;sulfuric acid;undecane
CID 172996516
didecyl(dimethyl)azanium;sulfuric acid
CID 174764452

Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-octadecanoylazanium;sulfuric acid?
The IUPAC name of ethyl-dimethyl-octadecanoylazanium;sulfuric acid (CID 174382530) is ethyl-dimethyl-octadecanoylazanium;sulfuric acid.
What is the SMILES notation for ethyl-dimethyl-octadecanoylazanium;sulfuric acid?
The canonical SMILES for ethyl-dimethyl-octadecanoylazanium;sulfuric acid is CCCCCCCCCCCCCCCCCC(=O)[N+](C)(C)CC.O=S(=O)(O)O.
What is the InChIKey of ethyl-dimethyl-octadecanoylazanium;sulfuric acid?
The InChIKey is YAOLSYXTPYZEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46NO.H2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23(3,4)6-2;1-5(2,3)4/h5-21H2,1-4H3;(H2,1,2,3,4)/q+1;.
What are the key properties of ethyl-dimethyl-octadecanoylazanium;sulfuric acid?
ethyl-dimethyl-octadecanoylazanium;sulfuric acid has a molecular weight of 438.70 g/mol, XLogP of 6.22, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-octadecanoylazanium;sulfuric acid is sourced from PubChem (CID 174382530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).