[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-trimethylazanium bromide

C13H23BrN2O4 — CID 87129877

IUPAC[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-trimethylazanium bromide
SMILESC[N+](C)(C)CCCCCC(=O)ON1C(=O)CCC1=O.[Br-]
InChIInChI=1S/C13H23N2O4.BrH/c1-15(2,3)10-6-4-5-7-13(18)19-14-11(16)8-9-12(14)17;/h4-10H2,1-3H3;1H/q+1;/p-1
InChIKeyABAKXBQUMIDTLY-UHFFFAOYSA-M
MW351.24 g/mol
LogP-2.14
Rot. Bonds7

About [6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-trimethylazanium bromide

[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-trimethylazanium bromide (PubChem CID 87129877) has the molecular formula C13H23BrN2O4 and a molecular weight of 351.24 g/mol. Its IUPAC name is [6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-trimethylazanium bromide.

Molecular Properties

Compound Name[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-trimethylazanium bromide
PubChem CID87129877
Molecular FormulaC13H23BrN2O4
Molecular Weight351.24 g/mol
Exact Mass350.08
IUPAC Name[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-trimethylazanium bromide
SMILESC[N+](C)(C)CCCCCC(=O)ON1C(=O)CCC1=O.[Br-]
InChIInChI=1S/C13H23N2O4.BrH/c1-15(2,3)10-6-4-5-7-13(18)19-14-11(16)8-9-12(14)17;/h4-10H2,1-3H3;1H/q+1;/p-1
InChIKeyABAKXBQUMIDTLY-UHFFFAOYSA-M
XLogP-2.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 5-2.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

[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
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) 8-oxononanoate
CID 88976208
1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate
CID 133081009
1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate
CID 87253097
(2,5-dioxopyrrolidin-1-yl) 11-bromoundecanoate
CID 131750156
23-(2,5-dioxopyrrolidin-1-yl)oxy-23-oxotricosanoic acid
CID 155487576
(2,5-dioxopyrrolidin-1-yl) 9-amino-9-oxononanoate
CID 142436920
2-[13-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl-trimethylazanium
CID 88869990
(2,5-dioxopyrrolidin-1-yl) 7-methoxyheptanoate
CID 90394451
(2,5-dioxopyrrolidin-1-yl) 6-oxoheptanoate;ethane
CID 156842096

Frequently Asked Questions

What is the IUPAC name of [6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-trimethylazanium bromide?
The IUPAC name of [6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-trimethylazanium bromide (CID 87129877) is [6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-trimethylazanium bromide.
What is the SMILES notation for [6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-trimethylazanium bromide?
The canonical SMILES for [6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-trimethylazanium bromide is C[N+](C)(C)CCCCCC(=O)ON1C(=O)CCC1=O.[Br-].
What is the InChIKey of [6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-trimethylazanium bromide?
The InChIKey is ABAKXBQUMIDTLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H23N2O4.BrH/c1-15(2,3)10-6-4-5-7-13(18)19-14-11(16)8-9-12(14)17;/h4-10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-trimethylazanium bromide?
[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-trimethylazanium bromide has a molecular weight of 351.24 g/mol, XLogP of -2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-trimethylazanium bromide is sourced from PubChem (CID 87129877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).