sodium (3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

C16H17N2NaO9S — CID 20619112

IUPACsodium (3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESO=C(ON1C(=O)CC(SOO[O-])C1=O)C1CCC(CN2C(=O)C=CC2=O)CC1.[Na+]
InChIInChI=1S/C16H18N2O9S.Na/c19-12-5-6-13(20)17(12)8-9-1-3-10(4-2-9)16(23)25-18-14(21)7-11(15(18)22)28-27-26-24;/h5-6,9-11,24H,1-4,7-8H2;/q;+1/p-1
InChIKeyCMQGFJSOMXIOIC-UHFFFAOYSA-M
MW436.37 g/mol
LogP-3.82
Rot. Bonds7

About sodium (3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

sodium (3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 20619112) has the molecular formula C16H17N2NaO9S and a molecular weight of 436.37 g/mol. Its IUPAC name is sodium (3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namesodium (3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID20619112
Molecular FormulaC16H17N2NaO9S
Molecular Weight436.37 g/mol
Exact Mass436.06
IUPAC Namesodium (3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESO=C(ON1C(=O)CC(SOO[O-])C1=O)C1CCC(CN2C(=O)C=CC2=O)CC1.[Na+]
InChIInChI=1S/C16H18N2O9S.Na/c19-12-5-6-13(20)17(12)8-9-1-3-10(4-2-9)16(23)25-18-14(21)7-11(15(18)22)28-27-26-24;/h5-6,9-11,24H,1-4,7-8H2;/q;+1/p-1
InChIKeyCMQGFJSOMXIOIC-UHFFFAOYSA-M
XLogP-3.82
TPSA142.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 5-3.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of sodium (3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 20619112) is sodium (3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for sodium (3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for sodium (3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is O=C(ON1C(=O)CC(SOO[O-])C1=O)C1CCC(CN2C(=O)C=CC2=O)CC1.[Na+].
What is the InChIKey of sodium (3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is CMQGFJSOMXIOIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18N2O9S.Na/c19-12-5-6-13(20)17(12)8-9-1-3-10(4-2-9)16(23)25-18-14(21)7-11(15(18)22)28-27-26-24;/h5-6,9-11,24H,1-4,7-8H2;/q;+1/p-1.
What are the key properties of sodium (3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
sodium (3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 436.37 g/mol, XLogP of -3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 20619112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).