azanium (3-ethyl-4-hexadecanoyl-1-hydroxy-5-oxoicosan-3-yl) sulfate

C38H77NO7S — CID 141106685

IUPACazanium (3-ethyl-4-hexadecanoyl-1-hydroxy-5-oxoicosan-3-yl) sulfate
SMILESCCCCCCCCCCCCCCCC(=O)C(C(=O)CCCCCCCCCCCCCCC)C(CC)(CCO)OS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C38H74O7S.H3N/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-35(40)37(38(6-3,33-34-39)45-46(42,43)44)36(41)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;/h37,39H,4-34H2,1-3H3,(H,42,43,44);1H3
InChIKeyVMYWEUZGXODPQE-UHFFFAOYSA-N
MW692.10 g/mol
LogP11.09
Rot. Bonds36

About azanium (3-ethyl-4-hexadecanoyl-1-hydroxy-5-oxoicosan-3-yl) sulfate

azanium (3-ethyl-4-hexadecanoyl-1-hydroxy-5-oxoicosan-3-yl) sulfate (PubChem CID 141106685) has the molecular formula C38H77NO7S and a molecular weight of 692.10 g/mol. Its IUPAC name is azanium (3-ethyl-4-hexadecanoyl-1-hydroxy-5-oxoicosan-3-yl) sulfate.

Molecular Properties

Compound Nameazanium (3-ethyl-4-hexadecanoyl-1-hydroxy-5-oxoicosan-3-yl) sulfate
PubChem CID141106685
Molecular FormulaC38H77NO7S
Molecular Weight692.10 g/mol
Exact Mass691.54
IUPAC Nameazanium (3-ethyl-4-hexadecanoyl-1-hydroxy-5-oxoicosan-3-yl) sulfate
SMILESCCCCCCCCCCCCCCCC(=O)C(C(=O)CCCCCCCCCCCCCCC)C(CC)(CCO)OS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C38H74O7S.H3N/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-35(40)37(38(6-3,33-34-39)45-46(42,43)44)36(41)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;/h37,39H,4-34H2,1-3H3,(H,42,43,44);1H3
InChIKeyVMYWEUZGXODPQE-UHFFFAOYSA-N
XLogP11.09
TPSA157.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.10
LogP ≤ 511.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

sodium 1-hydroxy-3-oxoicosane-2-sulfonate
CID 87069126
azanium 17-(2-hydroxyethyl)tritriacontan-17-yloxy sulfate
CID 141105917
azanium (1-hydroxy-6-oxohenicosan-3-yl) sulfate
CID 141281849
2-hydroxyethyl-methyl-(2-octadecanoyl-3-oxoicosyl)azanium;methyl sulfate
CID 141136559
diazanium;tert-butyl sulfate;(Z)-octadec-9-enoate
CID 162353879
17-[1-hydroxy-1-(methylamino)propyl]tritriacontane-16,18-dione;methyl hydrogen sulfate
CID 173008202
azanium 13-(2-hydroxypropyl)pentacosan-13-yl sulfate
CID 141017859
bis((2-hexadecanoyl-3-oxooctadecyl)-(2-hydroxyethyl)azanium);sulfate
CID 153323565
sodium;dodecanoyl sulfate;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 88653725
2-(1,1-dihydroxyhexyl)-3-oxotetradecanoic acid
CID 174900776
3-azaniumyl-4-oxoicosane-3-sulfonate
CID 141339730
2-hydroxyethyl-di(octadecanoyl)azanium;methyl sulfate
CID 163365296

Frequently Asked Questions

What is the IUPAC name of azanium (3-ethyl-4-hexadecanoyl-1-hydroxy-5-oxoicosan-3-yl) sulfate?
The IUPAC name of azanium (3-ethyl-4-hexadecanoyl-1-hydroxy-5-oxoicosan-3-yl) sulfate (CID 141106685) is azanium (3-ethyl-4-hexadecanoyl-1-hydroxy-5-oxoicosan-3-yl) sulfate.
What is the SMILES notation for azanium (3-ethyl-4-hexadecanoyl-1-hydroxy-5-oxoicosan-3-yl) sulfate?
The canonical SMILES for azanium (3-ethyl-4-hexadecanoyl-1-hydroxy-5-oxoicosan-3-yl) sulfate is CCCCCCCCCCCCCCCC(=O)C(C(=O)CCCCCCCCCCCCCCC)C(CC)(CCO)OS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium (3-ethyl-4-hexadecanoyl-1-hydroxy-5-oxoicosan-3-yl) sulfate?
The InChIKey is VMYWEUZGXODPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O7S.H3N/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-35(40)37(38(6-3,33-34-39)45-46(42,43)44)36(41)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;/h37,39H,4-34H2,1-3H3,(H,42,43,44);1H3.
What are the key properties of azanium (3-ethyl-4-hexadecanoyl-1-hydroxy-5-oxoicosan-3-yl) sulfate?
azanium (3-ethyl-4-hexadecanoyl-1-hydroxy-5-oxoicosan-3-yl) sulfate has a molecular weight of 692.10 g/mol, XLogP of 11.09, 36 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azanium (3-ethyl-4-hexadecanoyl-1-hydroxy-5-oxoicosan-3-yl) sulfate is sourced from PubChem (CID 141106685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).