3-hydroxy-2-(2-hydroxyhenicosanoylamino)hexadecane-1-sulfonic acid

C37H75NO6S — CID 164504529

IUPAC3-hydroxy-2-(2-hydroxyhenicosanoylamino)hexadecane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CS(=O)(=O)O)C(O)CCCCCCCCCCCCC
InChIInChI=1S/C37H75NO6S/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-36(40)37(41)38-34(33-45(42,43)44)35(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h34-36,39-40H,3-33H2,1-2H3,(H,38,41)(H,42,43,44)
InChIKeyZOEMRZZIXZGBMO-UHFFFAOYSA-N
MW662.08 g/mol
LogP9.82
Rot. Bonds35

About 3-hydroxy-2-(2-hydroxyhenicosanoylamino)hexadecane-1-sulfonic acid

3-hydroxy-2-(2-hydroxyhenicosanoylamino)hexadecane-1-sulfonic acid (PubChem CID 164504529) has the molecular formula C37H75NO6S and a molecular weight of 662.08 g/mol. Its IUPAC name is 3-hydroxy-2-(2-hydroxyhenicosanoylamino)hexadecane-1-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-2-(2-hydroxyhenicosanoylamino)hexadecane-1-sulfonic acid
PubChem CID164504529
Molecular FormulaC37H75NO6S
Molecular Weight662.08 g/mol
Exact Mass661.53
IUPAC Name3-hydroxy-2-(2-hydroxyhenicosanoylamino)hexadecane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CS(=O)(=O)O)C(O)CCCCCCCCCCCCC
InChIInChI=1S/C37H75NO6S/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-36(40)37(41)38-34(33-45(42,43)44)35(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h34-36,39-40H,3-33H2,1-2H3,(H,38,41)(H,42,43,44)
InChIKeyZOEMRZZIXZGBMO-UHFFFAOYSA-N
XLogP9.82
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.08
LogP ≤ 59.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-(2-hydroxyicosanoylamino)tridecane-1-sulfonic acid
CID 164500942
2-hydroxy-N-(4-hydroxynonadecan-3-yl)tetradecanamide
CID 58241414
N-(1,3-dihydroxypentadecan-2-yl)-2-hydroxydocosanamide
CID 138312003
N-(1,3-dihydroxytetradecan-2-yl)-2-hydroxynonacosanamide
CID 138246713
N-(1,3-dihydroxytriacontan-2-yl)-2-hydroxydotetracontanamide
CID 138179664
N-(1,3-dihydroxyhexacosan-2-yl)-2-hydroxyicosanamide
CID 138147990
N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyicosanamide
CID 138190449
N-(1,3-dihydroxypentacosan-2-yl)-2-hydroxynonadecanamide
CID 138295234
N-(1,3-dihydroxyhexadecan-2-yl)-2-hydroxytetradecanamide
CID 138167755
N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxyheptacosanamide
CID 138189483
N-(1,3-dihydroxyheptacosan-2-yl)-2-hydroxydotetracontanamide
CID 138251603
N-(1,3-dihydroxyhexacosan-2-yl)-2-hydroxynonacosanamide
CID 138191913

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2-hydroxyhenicosanoylamino)hexadecane-1-sulfonic acid?
The IUPAC name of 3-hydroxy-2-(2-hydroxyhenicosanoylamino)hexadecane-1-sulfonic acid (CID 164504529) is 3-hydroxy-2-(2-hydroxyhenicosanoylamino)hexadecane-1-sulfonic acid.
What is the SMILES notation for 3-hydroxy-2-(2-hydroxyhenicosanoylamino)hexadecane-1-sulfonic acid?
The canonical SMILES for 3-hydroxy-2-(2-hydroxyhenicosanoylamino)hexadecane-1-sulfonic acid is CCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CS(=O)(=O)O)C(O)CCCCCCCCCCCCC.
What is the InChIKey of 3-hydroxy-2-(2-hydroxyhenicosanoylamino)hexadecane-1-sulfonic acid?
The InChIKey is ZOEMRZZIXZGBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H75NO6S/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-36(40)37(41)38-34(33-45(42,43)44)35(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h34-36,39-40H,3-33H2,1-2H3,(H,38,41)(H,42,43,44).
What are the key properties of 3-hydroxy-2-(2-hydroxyhenicosanoylamino)hexadecane-1-sulfonic acid?
3-hydroxy-2-(2-hydroxyhenicosanoylamino)hexadecane-1-sulfonic acid has a molecular weight of 662.08 g/mol, XLogP of 9.82, 35 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-hydroxyhenicosanoylamino)hexadecane-1-sulfonic acid is sourced from PubChem (CID 164504529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).