[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxo(1,2,4,5-13C4)pentyl]-dimethylazanium

C20H30N3O8+ — CID 177070574

IUPAC[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxo(1,2,4,5-13C4)pentyl]-dimethylazanium
SMILESC[N+](C)(CCCCC(=O)ON1C(=O)CCC1=O)[13CH2][13CH2]C[13CH2][13C](=O)ON1C(=O)CCC1=O
InChIInChI=1S/C20H30N3O8/c1-23(2,13-5-3-7-19(28)30-21-15(24)9-10-16(21)25)14-6-4-8-20(29)31-22-17(26)11-12-18(22)27/h3-14H2,1-2H3/q+1/i5+1,7+1,13+1,19+1
InChIKeyBRQHJLKBCBNFKI-SUZOCVSFSA-N
MW444.44 g/mol
LogP0.62
Rot. Bonds12

About [5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxo(1,2,4,5-13C4)pentyl]-dimethylazanium

[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxo(1,2,4,5-13C4)pentyl]-dimethylazanium (PubChem CID 177070574) has the molecular formula C20H30N3O8+ and a molecular weight of 444.44 g/mol. Its IUPAC name is [5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxo(1,2,4,5-13C4)pentyl]-dimethylazanium.

Molecular Properties

Compound Name[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxo(1,2,4,5-13C4)pentyl]-dimethylazanium
PubChem CID177070574
Molecular FormulaC20H30N3O8+
Molecular Weight444.44 g/mol
Exact Mass444.22
IUPAC Name[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxo(1,2,4,5-13C4)pentyl]-dimethylazanium
SMILESC[N+](C)(CCCCC(=O)ON1C(=O)CCC1=O)[13CH2][13CH2]C[13CH2][13C](=O)ON1C(=O)CCC1=O
InChIInChI=1S/C20H30N3O8/c1-23(2,13-5-3-7-19(28)30-21-15(24)9-10-16(21)25)14-6-4-8-20(29)31-22-17(26)11-12-18(22)27/h3-14H2,1-2H3/q+1/i5+1,7+1,13+1,19+1
InChIKeyBRQHJLKBCBNFKI-SUZOCVSFSA-N
XLogP0.62
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxo(1,2,4,5-13C4)pentyl]-dimethylazanium with MolForge

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Related Compounds

[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-trimethylazanium bromide
CID 87129877
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
(2,5-dioxopyrrolidin-1-yl) 6-oxoheptanoate;ethane
CID 156842096
(2,5-dioxopyrrolidin-1-yl) 8-oxononanoate
CID 88976208
23-(2,5-dioxopyrrolidin-1-yl)oxy-23-oxotricosanoic acid
CID 155487576
(2,5-dioxopyrrolidin-1-yl) 5-aminopentanoate
CID 129055925
(2,5-dioxopyrrolidin-1-yl) 9-amino-9-oxononanoate
CID 142436920
(2,5-dioxopyrrolidin-1-yl) 11-bromoundecanoate
CID 131750156
(2,5-dioxopyrrolidin-1-yl) 4-iodobutanoate
CID 86194285
(2,5-dioxopyrrolidin-1-yl) 7-methoxyheptanoate
CID 90394451
1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate
CID 87253097

Frequently Asked Questions

What is the IUPAC name of [5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxo(1,2,4,5-13C4)pentyl]-dimethylazanium?
The IUPAC name of [5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxo(1,2,4,5-13C4)pentyl]-dimethylazanium (CID 177070574) is [5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxo(1,2,4,5-13C4)pentyl]-dimethylazanium.
What is the SMILES notation for [5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxo(1,2,4,5-13C4)pentyl]-dimethylazanium?
The canonical SMILES for [5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxo(1,2,4,5-13C4)pentyl]-dimethylazanium is C[N+](C)(CCCCC(=O)ON1C(=O)CCC1=O)[13CH2][13CH2]C[13CH2][13C](=O)ON1C(=O)CCC1=O.
What is the InChIKey of [5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxo(1,2,4,5-13C4)pentyl]-dimethylazanium?
The InChIKey is BRQHJLKBCBNFKI-SUZOCVSFSA-N. The full InChI is InChI=1S/C20H30N3O8/c1-23(2,13-5-3-7-19(28)30-21-15(24)9-10-16(21)25)14-6-4-8-20(29)31-22-17(26)11-12-18(22)27/h3-14H2,1-2H3/q+1/i5+1,7+1,13+1,19+1.
What are the key properties of [5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxo(1,2,4,5-13C4)pentyl]-dimethylazanium?
[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxo(1,2,4,5-13C4)pentyl]-dimethylazanium has a molecular weight of 444.44 g/mol, XLogP of 0.62, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxo(1,2,4,5-13C4)pentyl]-dimethylazanium is sourced from PubChem (CID 177070574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).