(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate

C14H17N2O7+ — CID 87148374

IUPAC(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESO=C(CCCCCN1C(=O)C=CC1=O)O[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C14H17N2O7/c17-10-5-6-11(18)15(10)9-3-1-2-4-14(21)23-16(22)12(19)7-8-13(16)20/h5-6,22H,1-4,7-9H2/q+1
InChIKeyFFRLGOMILPYONF-UHFFFAOYSA-N
MW325.30 g/mol
LogP-0.02
Rot. Bonds7

About (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate

(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 87148374) has the molecular formula C14H17N2O7+ and a molecular weight of 325.30 g/mol. Its IUPAC name is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID87148374
Molecular FormulaC14H17N2O7+
Molecular Weight325.30 g/mol
Exact Mass325.10
IUPAC Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESO=C(CCCCCN1C(=O)C=CC1=O)O[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C14H17N2O7/c17-10-5-6-11(18)15(10)9-3-1-2-4-14(21)23-16(22)12(19)7-8-13(16)20/h5-6,22H,1-4,7-9H2/q+1
InChIKeyFFRLGOMILPYONF-UHFFFAOYSA-N
XLogP-0.02
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-Succinimidyl 6-(3-Maleimidopropionamido) Hexanoate
CID 4170355
N-(6-Maleimidocaproyloxy)succinimide
CID 5091655
11-(Maleimido)undecanoic acid N-succinimidyl ester
CID 5091658
2,5-dioxopyrrolidin-1-yl 8-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)octanoate
CID 5091657
(2,5-Dioxopyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 9796541
(2,5-Dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexaneperoxoate
CID 9949147
(2,5-Dioxopyrrolidin-1-yl) 10-(2,5-dioxopyrrol-1-yl)decanoate
CID 9976006
2,5-dioxopyrrolidin-1-yl 5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)pentanoate
CID 10040074
(2,5-Dioxopyrrolidin-1-yl) 12-(2,5-dioxopyrrol-1-yl)dodecanoate
CID 13421309
(2,5-Dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)hexanoate
CID 19391139
2,5-Dioxopyrrolidin-1-yl 7-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)heptanoate
CID 21646446
(2,5-Dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)hexanoate
CID 22603590

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 87148374) is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate is O=C(CCCCCN1C(=O)C=CC1=O)O[N+]1(O)C(=O)CCC1=O.
What is the InChIKey of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is FFRLGOMILPYONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N2O7/c17-10-5-6-11(18)15(10)9-3-1-2-4-14(21)23-16(22)12(19)7-8-13(16)20/h5-6,22H,1-4,7-9H2/q+1.
What are the key properties of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate?
(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 325.30 g/mol, XLogP of -0.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 87148374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).