disodium bis((4-octadecan-9-yloxy-4-oxobutanoyl) sulfate)

C44H82Na2O14S2 — CID 173413332

IUPACdisodium bis((4-octadecan-9-yloxy-4-oxobutanoyl) sulfate)
SMILESCCCCCCCCCC(CCCCCCCC)OC(=O)CCC(=O)OS(=O)(=O)[O-].CCCCCCCCCC(CCCCCCCC)OC(=O)CCC(=O)OS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/2C22H42O7S.2Na/c2*1-3-5-7-9-11-13-15-17-20(16-14-12-10-8-6-4-2)28-21(23)18-19-22(24)29-30(25,26)27;;/h2*20H,3-19H2,1-2H3,(H,25,26,27);;/q;;2*+1/p-2
InChIKeyUFRCNLBXEXTQSW-UHFFFAOYSA-L
MW945.24 g/mol
LogP5.15
Rot. Bonds40

About disodium bis((4-octadecan-9-yloxy-4-oxobutanoyl) sulfate)

disodium bis((4-octadecan-9-yloxy-4-oxobutanoyl) sulfate) (PubChem CID 173413332) has the molecular formula C44H82Na2O14S2 and a molecular weight of 945.24 g/mol. Its IUPAC name is disodium bis((4-octadecan-9-yloxy-4-oxobutanoyl) sulfate).

Molecular Properties

Compound Namedisodium bis((4-octadecan-9-yloxy-4-oxobutanoyl) sulfate)
PubChem CID173413332
Molecular FormulaC44H82Na2O14S2
Molecular Weight945.24 g/mol
Exact Mass944.49
IUPAC Namedisodium bis((4-octadecan-9-yloxy-4-oxobutanoyl) sulfate)
SMILESCCCCCCCCCC(CCCCCCCC)OC(=O)CCC(=O)OS(=O)(=O)[O-].CCCCCCCCCC(CCCCCCCC)OC(=O)CCC(=O)OS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/2C22H42O7S.2Na/c2*1-3-5-7-9-11-13-15-17-20(16-14-12-10-8-6-4-2)28-21(23)18-19-22(24)29-30(25,26)27;;/h2*20H,3-19H2,1-2H3,(H,25,26,27);;/q;;2*+1/p-2
InChIKeyUFRCNLBXEXTQSW-UHFFFAOYSA-L
XLogP5.15
TPSA219.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds40
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.24
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'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

undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
pentadecan-8-yl butanoate
CID 164875629
heptadecan-9-yl hexanoate
CID 163299458
1-O-octan-3-yl 4-O-sulfo butanedioate
CID 159094394
dodecan-5-yl nonanoate
CID 86190865
undecan-5-yl hexanoate
CID 89466850
heptadecan-9-yl 3-hydroxypropanoate
CID 172555387
dioctan-3-yl butanedioate
CID 22101652
nonan-5-yl octanoate
CID 175395766

Frequently Asked Questions

What is the IUPAC name of disodium bis((4-octadecan-9-yloxy-4-oxobutanoyl) sulfate)?
The IUPAC name of disodium bis((4-octadecan-9-yloxy-4-oxobutanoyl) sulfate) (CID 173413332) is disodium bis((4-octadecan-9-yloxy-4-oxobutanoyl) sulfate).
What is the SMILES notation for disodium bis((4-octadecan-9-yloxy-4-oxobutanoyl) sulfate)?
The canonical SMILES for disodium bis((4-octadecan-9-yloxy-4-oxobutanoyl) sulfate) is CCCCCCCCCC(CCCCCCCC)OC(=O)CCC(=O)OS(=O)(=O)[O-].CCCCCCCCCC(CCCCCCCC)OC(=O)CCC(=O)OS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium bis((4-octadecan-9-yloxy-4-oxobutanoyl) sulfate)?
The InChIKey is UFRCNLBXEXTQSW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H42O7S.2Na/c2*1-3-5-7-9-11-13-15-17-20(16-14-12-10-8-6-4-2)28-21(23)18-19-22(24)29-30(25,26)27;;/h2*20H,3-19H2,1-2H3,(H,25,26,27);;/q;;2*+1/p-2.
What are the key properties of disodium bis((4-octadecan-9-yloxy-4-oxobutanoyl) sulfate)?
disodium bis((4-octadecan-9-yloxy-4-oxobutanoyl) sulfate) has a molecular weight of 945.24 g/mol, XLogP of 5.15, 40 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis((4-octadecan-9-yloxy-4-oxobutanoyl) sulfate) is sourced from PubChem (CID 173413332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).