sodium;butanedioic acid;dioctyl sulfate;hydride

C20H41NaO8S — CID 174809362

IUPACsodium;butanedioic acid;dioctyl sulfate;hydride
SMILESCCCCCCCCOS(=O)(=O)OCCCCCCCC.O=C(O)CCC(=O)O.[H-].[Na+]
InChIInChI=1S/C16H34O4S.C4H6O4.Na.H/c1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;5-3(6)1-2-4(7)8;;/h3-16H2,1-2H3;1-2H2,(H,5,6)(H,7,8);;/q;;+1;-1
InChIKeyLLUFOJUWIQDTNL-UHFFFAOYSA-N
MW464.60 g/mol
LogP2.04
Rot. Bonds19

About sodium;butanedioic acid;dioctyl sulfate;hydride

sodium;butanedioic acid;dioctyl sulfate;hydride (PubChem CID 174809362) has the molecular formula C20H41NaO8S and a molecular weight of 464.60 g/mol. Its IUPAC name is sodium;butanedioic acid;dioctyl sulfate;hydride.

Molecular Properties

Compound Namesodium;butanedioic acid;dioctyl sulfate;hydride
PubChem CID174809362
Molecular FormulaC20H41NaO8S
Molecular Weight464.60 g/mol
Exact Mass464.24
IUPAC Namesodium;butanedioic acid;dioctyl sulfate;hydride
SMILESCCCCCCCCOS(=O)(=O)OCCCCCCCC.O=C(O)CCC(=O)O.[H-].[Na+]
InChIInChI=1S/C16H34O4S.C4H6O4.Na.H/c1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;5-3(6)1-2-4(7)8;;/h3-16H2,1-2H3;1-2H2,(H,5,6)(H,7,8);;/q;;+1;-1
InChIKeyLLUFOJUWIQDTNL-UHFFFAOYSA-N
XLogP2.04
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-decoxysulfonyloxyhexanoic acid
CID 87732084
sodium;didodecyl sulfate;hydride;sulfuric acid
CID 174107474
sodium dihexadecyl sulfate
CID 23616668
2-dodecoxysulfonyloxyacetic acid
CID 174492161
sodium;dodecyl hydrogen sulfate;hydride;octadecanoic acid
CID 174338183
ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896
azanium didodecyl sulfate
CID 23617704
butyl hexadecyl sulfate
CID 174632644
magnesium dihexyl sulfate
CID 21125103
sodium;dodecyl sulfate;4-oxopentanoic acid
CID 175169701
sodium;dodecyl 2,2,2-trihydroxyethyl sulfate;hydride
CID 173442591

Frequently Asked Questions

What is the IUPAC name of sodium;butanedioic acid;dioctyl sulfate;hydride?
The IUPAC name of sodium;butanedioic acid;dioctyl sulfate;hydride (CID 174809362) is sodium;butanedioic acid;dioctyl sulfate;hydride.
What is the SMILES notation for sodium;butanedioic acid;dioctyl sulfate;hydride?
The canonical SMILES for sodium;butanedioic acid;dioctyl sulfate;hydride is CCCCCCCCOS(=O)(=O)OCCCCCCCC.O=C(O)CCC(=O)O.[H-].[Na+].
What is the InChIKey of sodium;butanedioic acid;dioctyl sulfate;hydride?
The InChIKey is LLUFOJUWIQDTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O4S.C4H6O4.Na.H/c1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;5-3(6)1-2-4(7)8;;/h3-16H2,1-2H3;1-2H2,(H,5,6)(H,7,8);;/q;;+1;-1.
What are the key properties of sodium;butanedioic acid;dioctyl sulfate;hydride?
sodium;butanedioic acid;dioctyl sulfate;hydride has a molecular weight of 464.60 g/mol, XLogP of 2.04, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;butanedioic acid;dioctyl sulfate;hydride is sourced from PubChem (CID 174809362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).