disodium;18-hydroxyoctadecanal;sulfate

C18H36Na2O6S — CID 173313883

IUPACdisodium;18-hydroxyoctadecanal;sulfate
SMILESO=CCCCCCCCCCCCCCCCCCO.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C18H36O2.2Na.H2O4S/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20;;;1-5(2,3)4/h17,20H,1-16,18H2;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyINYZXOYSTZIKFS-UHFFFAOYSA-L
MW426.53 g/mol
LogP-1.91
Rot. Bonds17

About disodium;18-hydroxyoctadecanal;sulfate

disodium;18-hydroxyoctadecanal;sulfate (PubChem CID 173313883) has the molecular formula C18H36Na2O6S and a molecular weight of 426.53 g/mol. Its IUPAC name is disodium;18-hydroxyoctadecanal;sulfate.

Molecular Properties

Compound Namedisodium;18-hydroxyoctadecanal;sulfate
PubChem CID173313883
Molecular FormulaC18H36Na2O6S
Molecular Weight426.53 g/mol
Exact Mass426.20
IUPAC Namedisodium;18-hydroxyoctadecanal;sulfate
SMILESO=CCCCCCCCCCCCCCCCCCO.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C18H36O2.2Na.H2O4S/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20;;;1-5(2,3)4/h17,20H,1-16,18H2;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyINYZXOYSTZIKFS-UHFFFAOYSA-L
XLogP-1.91
TPSA117.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 5-1.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

25-hydroxypentacosanal
CID 90897330
34-hydroxytetratriacontanal
CID 123873694
17-hydroxyheptadecanal
CID 134210784
(Z)-18-hydroxyoctadec-9-enal
CID 173172919
sodium;hydrogen sulfate;pentanedial
CID 23672789
docosan-1-ol;icosanal;tricosan-1-ol
CID 161210257
10-[4-hydroxybutyl(10-oxodecyl)amino]decanal
CID 170733192
pentadecanedial
CID 22887412
disodium;dodecan-1-ol;molecular oxygen;sulfate
CID 174277972
sodium 12-hydroxydodecane-1-sulfonate
CID 87381250
sodium 16-hydroxyhexadecane-1-sulfonate
CID 87381218
disodium;ethane-1,2-diol;sulfate
CID 158719389

Frequently Asked Questions

What is the IUPAC name of disodium;18-hydroxyoctadecanal;sulfate?
The IUPAC name of disodium;18-hydroxyoctadecanal;sulfate (CID 173313883) is disodium;18-hydroxyoctadecanal;sulfate.
What is the SMILES notation for disodium;18-hydroxyoctadecanal;sulfate?
The canonical SMILES for disodium;18-hydroxyoctadecanal;sulfate is O=CCCCCCCCCCCCCCCCCCO.O=S(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;18-hydroxyoctadecanal;sulfate?
The InChIKey is INYZXOYSTZIKFS-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H36O2.2Na.H2O4S/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20;;;1-5(2,3)4/h17,20H,1-16,18H2;;;(H2,1,2,3,4)/q;2*+1;/p-2.
What are the key properties of disodium;18-hydroxyoctadecanal;sulfate?
disodium;18-hydroxyoctadecanal;sulfate has a molecular weight of 426.53 g/mol, XLogP of -1.91, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;18-hydroxyoctadecanal;sulfate is sourced from PubChem (CID 173313883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).