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

C56H108Na2O7S — CID 139794813

IUPACdisodium;2,2-di(hexacosyl)-3-sulfobutanedioate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCCCCCC)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C56H110O7S.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-56(55(59)60,53(54(57)58)64(61,62)63)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;;/h53H,3-52H2,1-2H3,(H,57,58)(H,59,60)(H,61,62,63);;/q;2*+1/p-2
InChIKeyMXWPVLHEPAXJOE-UHFFFAOYSA-L
MW971.52 g/mol
LogP10.28
Rot. Bonds54

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

disodium;2,2-di(hexacosyl)-3-sulfobutanedioate (PubChem CID 139794813) has the molecular formula C56H108Na2O7S and a molecular weight of 971.52 g/mol. Its IUPAC name is disodium;2,2-di(hexacosyl)-3-sulfobutanedioate.

Molecular Properties

Compound Namedisodium;2,2-di(hexacosyl)-3-sulfobutanedioate
PubChem CID139794813
Molecular FormulaC56H108Na2O7S
Molecular Weight971.52 g/mol
Exact Mass970.76
IUPAC Namedisodium;2,2-di(hexacosyl)-3-sulfobutanedioate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCCCCCC)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C56H110O7S.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-56(55(59)60,53(54(57)58)64(61,62)63)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;;/h53H,3-52H2,1-2H3,(H,57,58)(H,59,60)(H,61,62,63);;/q;2*+1/p-2
InChIKeyMXWPVLHEPAXJOE-UHFFFAOYSA-L
XLogP10.28
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds54
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.52
LogP ≤ 510.28
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;2,2-dihexyl-3-sulfobutanedioate
CID 87113414
dilithium;2,2-di(docosyl)-3-sulfobutanedioate
CID 139794779
dilithium;2,2-dihexadecyl-3-sulfobutanedioate
CID 139794854
dilithium;2,2-di(hexacosyl)-3-sulfobutanedioate
CID 139794815
barium(2+);3-sulfo-2,2-di(tridecyl)butanedioate
CID 157075336
trisodium;2,2-didodecyl-3-sulfonatobutanedioate
CID 172838495
trimagnesium bis(2,2-didodecyl-3-sulfonatobutanedioate)
CID 172840324
dipotassium;2,2-bis(7-methyloctyl)-3-sulfobutanedioate
CID 141499550
2-hexyl-2-octyl-3-sulfobutanedioic acid
CID 88666278
2,2-bis(6-methylheptyl)-3-sulfobutanedioate;bis(2-hydroxyethyl(trimethyl)azanium)
CID 140573022
azane;2,2-dihexyl-3-sulfobutanedioic acid
CID 173036583
1-amino-3-carbamoyl-3-octyl-1-oxoundecane-2-sulfonic acid
CID 151900782

Frequently Asked Questions

What is the IUPAC name of disodium;2,2-di(hexacosyl)-3-sulfobutanedioate?
The IUPAC name of disodium;2,2-di(hexacosyl)-3-sulfobutanedioate (CID 139794813) is disodium;2,2-di(hexacosyl)-3-sulfobutanedioate.
What is the SMILES notation for disodium;2,2-di(hexacosyl)-3-sulfobutanedioate?
The canonical SMILES for disodium;2,2-di(hexacosyl)-3-sulfobutanedioate is CCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCCCCCC)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;2,2-di(hexacosyl)-3-sulfobutanedioate?
The InChIKey is MXWPVLHEPAXJOE-UHFFFAOYSA-L. The full InChI is InChI=1S/C56H110O7S.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-56(55(59)60,53(54(57)58)64(61,62)63)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;;/h53H,3-52H2,1-2H3,(H,57,58)(H,59,60)(H,61,62,63);;/q;2*+1/p-2.
What are the key properties of disodium;2,2-di(hexacosyl)-3-sulfobutanedioate?
disodium;2,2-di(hexacosyl)-3-sulfobutanedioate has a molecular weight of 971.52 g/mol, XLogP of 10.28, 54 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,2-di(hexacosyl)-3-sulfobutanedioate is sourced from PubChem (CID 139794813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).