diethyl-hexadecyl-hydroxyazanium;methyl hydrogen sulfate

C21H48NO5S+ — CID 174876687

IUPACdiethyl-hexadecyl-hydroxyazanium;methyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCC[N+](O)(CC)CC.COS(=O)(=O)O
InChIInChI=1S/C20H44NO.CH4O4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22,5-2)6-3;1-5-6(2,3)4/h22H,4-20H2,1-3H3;1H3,(H,2,3,4)/q+1;
InChIKeyBGPWMRMOLQCYNB-UHFFFAOYSA-N
MW426.68 g/mol
LogP6.15
Rot. Bonds18

About diethyl-hexadecyl-hydroxyazanium;methyl hydrogen sulfate

diethyl-hexadecyl-hydroxyazanium;methyl hydrogen sulfate (PubChem CID 174876687) has the molecular formula C21H48NO5S+ and a molecular weight of 426.68 g/mol. Its IUPAC name is diethyl-hexadecyl-hydroxyazanium;methyl hydrogen sulfate.

Molecular Properties

Compound Namediethyl-hexadecyl-hydroxyazanium;methyl hydrogen sulfate
PubChem CID174876687
Molecular FormulaC21H48NO5S+
Molecular Weight426.68 g/mol
Exact Mass426.32
IUPAC Namediethyl-hexadecyl-hydroxyazanium;methyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCCC[N+](O)(CC)CC.COS(=O)(=O)O
InChIInChI=1S/C20H44NO.CH4O4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22,5-2)6-3;1-5-6(2,3)4/h22H,4-20H2,1-3H3;1H3,(H,2,3,4)/q+1;
InChIKeyBGPWMRMOLQCYNB-UHFFFAOYSA-N
XLogP6.15
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-dihexadecyl-hydroxyazanium;methyl sulfate
CID 22121726
diethyl-heptadecyl-hydroxyazanium
CID 158229667
azane;methyl hydrogen sulfate;trioctylphosphane
CID 174431747
methyl hydrogen sulfate;octadecan-1-amine
CID 173395931
hexadecyl-hydroxy-dioctadecylazanium
CID 19073496
methyl hydrogen sulfate;N-methyltetradecan-1-amine
CID 173229192
methyl hydrogen sulfate;pentan-1-amine
CID 173267345
ethanesulfonic acid;tetrahexylazanium
CID 87092635
ethyl-dimethyl-octadecylazanium;sulfuric acid
CID 90169369
dihexadecyl-hydroxy-propylazanium
CID 87484361
dimethyl(dioctadecyl)azanium;sulfuric acid
CID 87145734
didecyl(dimethyl)azanium;sulfuric acid
CID 174764452

Frequently Asked Questions

What is the IUPAC name of diethyl-hexadecyl-hydroxyazanium;methyl hydrogen sulfate?
The IUPAC name of diethyl-hexadecyl-hydroxyazanium;methyl hydrogen sulfate (CID 174876687) is diethyl-hexadecyl-hydroxyazanium;methyl hydrogen sulfate.
What is the SMILES notation for diethyl-hexadecyl-hydroxyazanium;methyl hydrogen sulfate?
The canonical SMILES for diethyl-hexadecyl-hydroxyazanium;methyl hydrogen sulfate is CCCCCCCCCCCCCCCC[N+](O)(CC)CC.COS(=O)(=O)O.
What is the InChIKey of diethyl-hexadecyl-hydroxyazanium;methyl hydrogen sulfate?
The InChIKey is BGPWMRMOLQCYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H44NO.CH4O4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22,5-2)6-3;1-5-6(2,3)4/h22H,4-20H2,1-3H3;1H3,(H,2,3,4)/q+1;.
What are the key properties of diethyl-hexadecyl-hydroxyazanium;methyl hydrogen sulfate?
diethyl-hexadecyl-hydroxyazanium;methyl hydrogen sulfate has a molecular weight of 426.68 g/mol, XLogP of 6.15, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-hexadecyl-hydroxyazanium;methyl hydrogen sulfate is sourced from PubChem (CID 174876687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).