sodium 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate

C14H15N2NaO9S — CID 4229287

IUPACsodium 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
SMILESO=C(CCCCCN1C(=O)C=CC1=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+]
InChIInChI=1S/C14H16N2O9S.Na/c17-10-5-6-11(18)15(10)7-3-1-2-4-13(20)25-16-12(19)8-9(14(16)21)26(22,23)24;/h5-6,9H,1-4,7-8H2,(H,22,23,24);/q;+1/p-1
InChIKeyMIDXXTLMKGZDPV-UHFFFAOYSA-M
MW410.34 g/mol
LogP-4.39
Rot. Bonds8

About sodium 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate

sodium 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate (PubChem CID 4229287) has the molecular formula C14H15N2NaO9S and a molecular weight of 410.34 g/mol. Its IUPAC name is sodium 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate.

Molecular Properties

Compound Namesodium 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
PubChem CID4229287
Molecular FormulaC14H15N2NaO9S
Molecular Weight410.34 g/mol
Exact Mass410.04
IUPAC Namesodium 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
SMILESO=C(CCCCCN1C(=O)C=CC1=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+]
InChIInChI=1S/C14H16N2O9S.Na/c17-10-5-6-11(18)15(10)7-3-1-2-4-13(20)25-16-12(19)8-9(14(16)21)26(22,23)24;/h5-6,9H,1-4,7-8H2,(H,22,23,24);/q;+1/p-1
InChIKeyMIDXXTLMKGZDPV-UHFFFAOYSA-M
XLogP-4.39
TPSA158.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 5-4.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 sodium 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?
The IUPAC name of sodium 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate (CID 4229287) is sodium 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate.
What is the SMILES notation for sodium 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?
The canonical SMILES for sodium 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate is O=C(CCCCCN1C(=O)C=CC1=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+].
What is the InChIKey of sodium 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?
The InChIKey is MIDXXTLMKGZDPV-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16N2O9S.Na/c17-10-5-6-11(18)15(10)7-3-1-2-4-13(20)25-16-12(19)8-9(14(16)21)26(22,23)24;/h5-6,9H,1-4,7-8H2,(H,22,23,24);/q;+1/p-1.
What are the key properties of sodium 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?
sodium 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate has a molecular weight of 410.34 g/mol, XLogP of -4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate is sourced from PubChem (CID 4229287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).