[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-1-(trimethylazaniumyl)butyl]-trimethylazanium diiodide

C14H27I2N3O4 — CID 155291293

IUPAC[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-1-(trimethylazaniumyl)butyl]-trimethylazanium diiodide
SMILESC[N+](C)(C)C(CCC(=O)ON1C(=O)CCC1=O)[N+](C)(C)C.[I-].[I-]
InChIInChI=1S/C14H27N3O4.2HI/c1-16(2,3)13(17(4,5)6)9-10-14(20)21-15-11(18)7-8-12(15)19;;/h13H,7-10H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyKKHRRDRDZRLOBL-UHFFFAOYSA-L
MW555.20 g/mol
LogP-5.88
Rot. Bonds6

About [4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-1-(trimethylazaniumyl)butyl]-trimethylazanium diiodide

[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-1-(trimethylazaniumyl)butyl]-trimethylazanium diiodide (PubChem CID 155291293) has the molecular formula C14H27I2N3O4 and a molecular weight of 555.20 g/mol. Its IUPAC name is [4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-1-(trimethylazaniumyl)butyl]-trimethylazanium diiodide.

Molecular Properties

Compound Name[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-1-(trimethylazaniumyl)butyl]-trimethylazanium diiodide
PubChem CID155291293
Molecular FormulaC14H27I2N3O4
Molecular Weight555.20 g/mol
Exact Mass555.01
IUPAC Name[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-1-(trimethylazaniumyl)butyl]-trimethylazanium diiodide
SMILESC[N+](C)(C)C(CCC(=O)ON1C(=O)CCC1=O)[N+](C)(C)C.[I-].[I-]
InChIInChI=1S/C14H27N3O4.2HI/c1-16(2,3)13(17(4,5)6)9-10-14(20)21-15-11(18)7-8-12(15)19;;/h13H,7-10H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyKKHRRDRDZRLOBL-UHFFFAOYSA-L
XLogP-5.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.20
LogP ≤ 5-5.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-methylpentanedioate
CID 58472277
[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
bis(2,5-dioxopyrrolidin-1-yl) 4,7-dioxodecanedioate
CID 87362127
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) 2-methylpentanedioate
CID 166007558
(2,5-dioxopyrrolidin-1-yl) 4-phosphanylbutanoate
CID 88947162
[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-trimethylazanium bromide
CID 71752826
(2,5-dioxopyrrolidin-1-yl) 3-propan-2-yloxypropanoate
CID 121263313
[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-trimethylazanium bromide
CID 87129877
tributyl-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]phosphanium
CID 102579235
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(2,5-dioxopyrrolidin-1-yl) propanoate
CID 171533530
(2,5-dioxopyrrolidin-1-yl) 3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]propanoate
CID 13055590

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-1-(trimethylazaniumyl)butyl]-trimethylazanium diiodide?
The IUPAC name of [4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-1-(trimethylazaniumyl)butyl]-trimethylazanium diiodide (CID 155291293) is [4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-1-(trimethylazaniumyl)butyl]-trimethylazanium diiodide.
What is the SMILES notation for [4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-1-(trimethylazaniumyl)butyl]-trimethylazanium diiodide?
The canonical SMILES for [4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-1-(trimethylazaniumyl)butyl]-trimethylazanium diiodide is C[N+](C)(C)C(CCC(=O)ON1C(=O)CCC1=O)[N+](C)(C)C.[I-].[I-].
What is the InChIKey of [4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-1-(trimethylazaniumyl)butyl]-trimethylazanium diiodide?
The InChIKey is KKHRRDRDZRLOBL-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H27N3O4.2HI/c1-16(2,3)13(17(4,5)6)9-10-14(20)21-15-11(18)7-8-12(15)19;;/h13H,7-10H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of [4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-1-(trimethylazaniumyl)butyl]-trimethylazanium diiodide?
[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-1-(trimethylazaniumyl)butyl]-trimethylazanium diiodide has a molecular weight of 555.20 g/mol, XLogP of -5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-1-(trimethylazaniumyl)butyl]-trimethylazanium diiodide is sourced from PubChem (CID 155291293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).