disodium;hexadecanoyl hexadecanoate;sulfate

C32H62Na2O7S — CID 175257807

IUPACdisodium;hexadecanoyl hexadecanoate;sulfate
SMILESCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCC.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C32H62O3.2Na.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)35-32(34)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;1-5(2,3)4/h3-30H2,1-2H3;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyWSKDFBUGQMOGAB-UHFFFAOYSA-L
MW636.89 g/mol
LogP3.69
Rot. Bonds28

About disodium;hexadecanoyl hexadecanoate;sulfate

disodium;hexadecanoyl hexadecanoate;sulfate (PubChem CID 175257807) has the molecular formula C32H62Na2O7S and a molecular weight of 636.89 g/mol. Its IUPAC name is disodium;hexadecanoyl hexadecanoate;sulfate.

Molecular Properties

Compound Namedisodium;hexadecanoyl hexadecanoate;sulfate
PubChem CID175257807
Molecular FormulaC32H62Na2O7S
Molecular Weight636.89 g/mol
Exact Mass636.40
IUPAC Namedisodium;hexadecanoyl hexadecanoate;sulfate
SMILESCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCC.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C32H62O3.2Na.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)35-32(34)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;1-5(2,3)4/h3-30H2,1-2H3;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyWSKDFBUGQMOGAB-UHFFFAOYSA-L
XLogP3.69
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.89
LogP ≤ 53.69
H-Bond Donors ≤ 50
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

lithium;hydride;octadecanoyl octadecanoate
CID 173213572
sodium;hydride;octanoyl octadecanoate
CID 173299765
henicosanoyl docosanoate
CID 175302110
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
dodecanoyl dodecanoate;sulfane
CID 174888621
ethane;octadecanoyl octadecanoate
CID 174636018
disodium;butanedioate;dodecanoyl dodecanoate
CID 161238942
barium(2+);hydride;tetradecanoyl octadecanoate
CID 173487344
dodecanoyl dodecanoate;ethanol
CID 157135932

Frequently Asked Questions

What is the IUPAC name of disodium;hexadecanoyl hexadecanoate;sulfate?
The IUPAC name of disodium;hexadecanoyl hexadecanoate;sulfate (CID 175257807) is disodium;hexadecanoyl hexadecanoate;sulfate.
What is the SMILES notation for disodium;hexadecanoyl hexadecanoate;sulfate?
The canonical SMILES for disodium;hexadecanoyl hexadecanoate;sulfate is CCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCC.O=S(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;hexadecanoyl hexadecanoate;sulfate?
The InChIKey is WSKDFBUGQMOGAB-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H62O3.2Na.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)35-32(34)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;1-5(2,3)4/h3-30H2,1-2H3;;;(H2,1,2,3,4)/q;2*+1;/p-2.
What are the key properties of disodium;hexadecanoyl hexadecanoate;sulfate?
disodium;hexadecanoyl hexadecanoate;sulfate has a molecular weight of 636.89 g/mol, XLogP of 3.69, 28 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hexadecanoyl hexadecanoate;sulfate is sourced from PubChem (CID 175257807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).