1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidin-1-ium-1-sulfonic acid

C16H19N2O9S+ — CID 22034614

IUPAC1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidin-1-ium-1-sulfonic acid
SMILESO=C(O[N+]1(S(=O)(=O)O)C(=O)CCC1=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C16H18N2O9S/c19-12-5-6-13(20)17(12)9-10-1-3-11(4-2-10)16(23)27-18(28(24,25)26)14(21)7-8-15(18)22/h5-6,10-11H,1-4,7-9H2/p+1
InChIKeyMZVQTMYGYBLEKV-UHFFFAOYSA-O
MW415.40 g/mol
LogP-0.36
Rot. Bonds5

About 1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidin-1-ium-1-sulfonic acid

1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidin-1-ium-1-sulfonic acid (PubChem CID 22034614) has the molecular formula C16H19N2O9S+ and a molecular weight of 415.40 g/mol. Its IUPAC name is 1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidin-1-ium-1-sulfonic acid.

Molecular Properties

Compound Name1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidin-1-ium-1-sulfonic acid
PubChem CID22034614
Molecular FormulaC16H19N2O9S+
Molecular Weight415.40 g/mol
Exact Mass415.08
IUPAC Name1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidin-1-ium-1-sulfonic acid
SMILESO=C(O[N+]1(S(=O)(=O)O)C(=O)CCC1=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C16H18N2O9S/c19-12-5-6-13(20)17(12)9-10-1-3-11(4-2-10)16(23)27-18(28(24,25)26)14(21)7-8-15(18)22/h5-6,10-11H,1-4,7-9H2/p+1
InChIKeyMZVQTMYGYBLEKV-UHFFFAOYSA-O
XLogP-0.36
TPSA152.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidin-1-ium-1-sulfonic acid?
The IUPAC name of 1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidin-1-ium-1-sulfonic acid (CID 22034614) is 1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidin-1-ium-1-sulfonic acid.
What is the SMILES notation for 1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidin-1-ium-1-sulfonic acid?
The canonical SMILES for 1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidin-1-ium-1-sulfonic acid is O=C(O[N+]1(S(=O)(=O)O)C(=O)CCC1=O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidin-1-ium-1-sulfonic acid?
The InChIKey is MZVQTMYGYBLEKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18N2O9S/c19-12-5-6-13(20)17(12)9-10-1-3-11(4-2-10)16(23)27-18(28(24,25)26)14(21)7-8-15(18)22/h5-6,10-11H,1-4,7-9H2/p+1.
What are the key properties of 1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidin-1-ium-1-sulfonic acid?
1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidin-1-ium-1-sulfonic acid has a molecular weight of 415.40 g/mol, XLogP of -0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidin-1-ium-1-sulfonic acid is sourced from PubChem (CID 22034614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).