disodium;1-[4-[2-[4-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate

C18H18N2Na2O18S2 — CID 20695362

IUPACdisodium;1-[4-[2-[4-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate
SMILESO=C(CCC(=O)ON1C(=O)CC(SOO[O-])C1=O)OCCOC(=O)CCC(=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+].[Na+]
InChIInChI=1S/C18H20N2O18S2.2Na/c21-11-7-9(39-38-37-29)17(27)19(11)35-15(25)3-1-13(23)33-5-6-34-14(24)2-4-16(26)36-20-12(22)8-10(18(20)28)40(30,31)32;;/h9-10,29H,1-8H2,(H,30,31,32);;/q;2*+1/p-2
InChIKeyBLXRYNYMGXHCRA-UHFFFAOYSA-L
MW660.45 g/mol
LogP-9.77
Rot. Bonds15

About disodium;1-[4-[2-[4-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate

disodium;1-[4-[2-[4-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate (PubChem CID 20695362) has the molecular formula C18H18N2Na2O18S2 and a molecular weight of 660.45 g/mol. Its IUPAC name is disodium;1-[4-[2-[4-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate.

Molecular Properties

Compound Namedisodium;1-[4-[2-[4-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate
PubChem CID20695362
Molecular FormulaC18H18N2Na2O18S2
Molecular Weight660.45 g/mol
Exact Mass659.98
IUPAC Namedisodium;1-[4-[2-[4-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate
SMILESO=C(CCC(=O)ON1C(=O)CC(SOO[O-])C1=O)OCCOC(=O)CCC(=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+].[Na+]
InChIInChI=1S/C18H20N2O18S2.2Na/c21-11-7-9(39-38-37-29)17(27)19(11)35-15(25)3-1-13(23)33-5-6-34-14(24)2-4-16(26)36-20-12(22)8-10(18(20)28)40(30,31)32;;/h9-10,29H,1-8H2,(H,30,31,32);;/q;2*+1/p-2
InChIKeyBLXRYNYMGXHCRA-UHFFFAOYSA-L
XLogP-9.77
TPSA278.68 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.45
LogP ≤ 5-9.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-[4-[2,5-dioxo-3-(trioxidanylsulfanyl)pyrrolidin-1-yl]oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 20695363
disodium;(7-azaniumylidene-1,7-dimethoxyheptylidene)azanium;1-[9-[(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)amino]-9-oxononanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate;dichloride
CID 159122710
sodium 2,5-dioxo-1-(3-phenylpropanoyloxy)pyrrolidine-3-sulfonate
CID 102472680
2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonate
CID 23591794
sodium 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyloxy)-2,5-dioxopyrrolidine-3-sulfonate
CID 23687360
1-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 58592352
sodium 1-octadec-9-enoyloxy-2,5-dioxopyrrolidine-3-sulfonate
CID 53442213
sodium 1-[3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 25178438
1-[3-[2-[2-[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 146633111
sodium 1-[3-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 25178233
sodium 2,5-dioxo-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]pyrrolidine-3-sulfonate
CID 23700297
sodium 2,5-dioxo-1-[6-oxo-6-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]hexanoyl]oxypyrrolidine-3-sulfonate
CID 23669820

Frequently Asked Questions

What is the IUPAC name of disodium;1-[4-[2-[4-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate?
The IUPAC name of disodium;1-[4-[2-[4-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate (CID 20695362) is disodium;1-[4-[2-[4-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate.
What is the SMILES notation for disodium;1-[4-[2-[4-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate?
The canonical SMILES for disodium;1-[4-[2-[4-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate is O=C(CCC(=O)ON1C(=O)CC(SOO[O-])C1=O)OCCOC(=O)CCC(=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+].[Na+].
What is the InChIKey of disodium;1-[4-[2-[4-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate?
The InChIKey is BLXRYNYMGXHCRA-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H20N2O18S2.2Na/c21-11-7-9(39-38-37-29)17(27)19(11)35-15(25)3-1-13(23)33-5-6-34-14(24)2-4-16(26)36-20-12(22)8-10(18(20)28)40(30,31)32;;/h9-10,29H,1-8H2,(H,30,31,32);;/q;2*+1/p-2.
What are the key properties of disodium;1-[4-[2-[4-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate?
disodium;1-[4-[2-[4-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate has a molecular weight of 660.45 g/mol, XLogP of -9.77, 15 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-[4-[2-[4-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate is sourced from PubChem (CID 20695362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).