disodium;2,3-di(hexacosyl)-2-sulfopentanedioate

C57H110Na2O7S — CID 139794799

IUPACdisodium;2,3-di(hexacosyl)-2-sulfopentanedioate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)[O-])C(CCCCCCCCCCCCCCCCCCCCCCCCCC)(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C57H112O7S.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-54(53-55(58)59)57(56(60)61,65(62,63)64)52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h54H,3-53H2,1-2H3,(H,58,59)(H,60,61)(H,62,63,64);;/q;2*+1/p-2
InChIKeyDMZWMWNQCXHMFD-UHFFFAOYSA-L
MW985.55 g/mol
LogP10.67
Rot. Bonds55

About disodium;2,3-di(hexacosyl)-2-sulfopentanedioate

disodium;2,3-di(hexacosyl)-2-sulfopentanedioate (PubChem CID 139794799) has the molecular formula C57H110Na2O7S and a molecular weight of 985.55 g/mol. Its IUPAC name is disodium;2,3-di(hexacosyl)-2-sulfopentanedioate.

Molecular Properties

Compound Namedisodium;2,3-di(hexacosyl)-2-sulfopentanedioate
PubChem CID139794799
Molecular FormulaC57H110Na2O7S
Molecular Weight985.55 g/mol
Exact Mass984.78
IUPAC Namedisodium;2,3-di(hexacosyl)-2-sulfopentanedioate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)[O-])C(CCCCCCCCCCCCCCCCCCCCCCCCCC)(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C57H112O7S.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-54(53-55(58)59)57(56(60)61,65(62,63)64)52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h54H,3-53H2,1-2H3,(H,58,59)(H,60,61)(H,62,63,64);;/q;2*+1/p-2
InChIKeyDMZWMWNQCXHMFD-UHFFFAOYSA-L
XLogP10.67
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds55
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.55
LogP ≤ 510.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

disodium;2-sulfo-2,3-di(tetradecyl)pentanedioate
CID 139794845
dipotassium;2,3-didecyl-2-sulfopentanedioate
CID 139794804
2,3-didodecyl-2-sulfopentanedioic acid
CID 139794809
sodium;2,3-dihexyl-2-sulfobutanedioic acid;hydride
CID 173009804
3-carboxy-2-octyl-2-sulfoundecanoate;methyl(trioctyl)azanium
CID 173095803
lithium;sodium;2-octan-3-yl-2-octylpropanedioate
CID 139412058
azane;2,3-didecyl-2-sulfobutanedioic acid
CID 173238885
azane;2,3-didodecyl-2-sulfobutanedioic acid
CID 173066079
magnesium;2,3-didodecyl-2-sulfobutanedioic acid;hydride
CID 174056116
potassium;3-hexadecyl-2-octadecyl-2-sulfobutanedioic acid;hydride
CID 173155049
trisodium;2,3-dioctyl-2-sulfobutanedioate;2-dodecylbenzenesulfonate
CID 173458760
3-methoxycarbonyl-2-octyl-3-sulfoundecanoic acid
CID 87451305

Frequently Asked Questions

What is the IUPAC name of disodium;2,3-di(hexacosyl)-2-sulfopentanedioate?
The IUPAC name of disodium;2,3-di(hexacosyl)-2-sulfopentanedioate (CID 139794799) is disodium;2,3-di(hexacosyl)-2-sulfopentanedioate.
What is the SMILES notation for disodium;2,3-di(hexacosyl)-2-sulfopentanedioate?
The canonical SMILES for disodium;2,3-di(hexacosyl)-2-sulfopentanedioate is CCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)[O-])C(CCCCCCCCCCCCCCCCCCCCCCCCCC)(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;2,3-di(hexacosyl)-2-sulfopentanedioate?
The InChIKey is DMZWMWNQCXHMFD-UHFFFAOYSA-L. The full InChI is InChI=1S/C57H112O7S.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-54(53-55(58)59)57(56(60)61,65(62,63)64)52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h54H,3-53H2,1-2H3,(H,58,59)(H,60,61)(H,62,63,64);;/q;2*+1/p-2.
What are the key properties of disodium;2,3-di(hexacosyl)-2-sulfopentanedioate?
disodium;2,3-di(hexacosyl)-2-sulfopentanedioate has a molecular weight of 985.55 g/mol, XLogP of 10.67, 55 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,3-di(hexacosyl)-2-sulfopentanedioate is sourced from PubChem (CID 139794799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).