disodium;1-[3-[[3-(2,5-dioxo-3-sulfonatopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate

C14H14N2Na2O14S4 — CID 58663900

IUPACdisodium;1-[3-[[3-(2,5-dioxo-3-sulfonatopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
SMILESO=C(CCSSCCC(=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+].[Na+]
InChIInChI=1S/C14H16N2O14S4.2Na/c17-9-5-7(33(23,24)25)13(21)15(9)29-11(19)1-3-31-32-4-2-12(20)30-16-10(18)6-8(14(16)22)34(26,27)28;;/h7-8H,1-6H2,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2
InChIKeyXRWWBWZHHSXBNC-UHFFFAOYSA-L
MW608.51 g/mol
LogP-8.58
Rot. Bonds11

About disodium;1-[3-[[3-(2,5-dioxo-3-sulfonatopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate

disodium;1-[3-[[3-(2,5-dioxo-3-sulfonatopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate (PubChem CID 58663900) has the molecular formula C14H14N2Na2O14S4 and a molecular weight of 608.51 g/mol. Its IUPAC name is disodium;1-[3-[[3-(2,5-dioxo-3-sulfonatopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate.

Molecular Properties

Compound Namedisodium;1-[3-[[3-(2,5-dioxo-3-sulfonatopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
PubChem CID58663900
Molecular FormulaC14H14N2Na2O14S4
Molecular Weight608.51 g/mol
Exact Mass607.91
IUPAC Namedisodium;1-[3-[[3-(2,5-dioxo-3-sulfonatopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
SMILESO=C(CCSSCCC(=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+].[Na+]
InChIInChI=1S/C14H16N2O14S4.2Na/c17-9-5-7(33(23,24)25)13(21)15(9)29-11(19)1-3-31-32-4-2-12(20)30-16-10(18)6-8(14(16)22)34(26,27)28;;/h7-8H,1-6H2,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2
InChIKeyXRWWBWZHHSXBNC-UHFFFAOYSA-L
XLogP-8.58
TPSA241.76 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.51
LogP ≤ 5-8.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;1-[3-[[3-(2,5-dioxo-3-sulfonatopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?
The IUPAC name of disodium;1-[3-[[3-(2,5-dioxo-3-sulfonatopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate (CID 58663900) is disodium;1-[3-[[3-(2,5-dioxo-3-sulfonatopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate.
What is the SMILES notation for disodium;1-[3-[[3-(2,5-dioxo-3-sulfonatopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?
The canonical SMILES for disodium;1-[3-[[3-(2,5-dioxo-3-sulfonatopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate is O=C(CCSSCCC(=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+].[Na+].
What is the InChIKey of disodium;1-[3-[[3-(2,5-dioxo-3-sulfonatopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?
The InChIKey is XRWWBWZHHSXBNC-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H16N2O14S4.2Na/c17-9-5-7(33(23,24)25)13(21)15(9)29-11(19)1-3-31-32-4-2-12(20)30-16-10(18)6-8(14(16)22)34(26,27)28;;/h7-8H,1-6H2,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2.
What are the key properties of disodium;1-[3-[[3-(2,5-dioxo-3-sulfonatopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?
disodium;1-[3-[[3-(2,5-dioxo-3-sulfonatopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate has a molecular weight of 608.51 g/mol, XLogP of -8.58, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-[3-[[3-(2,5-dioxo-3-sulfonatopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate is sourced from PubChem (CID 58663900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).