(2,5-dioxopyrrolidin-1-yl) 5-(4-methylpyridin-1-ium-1-yl)pentanoate

C15H19N2O4+ — CID 58915923

IUPAC(2,5-dioxopyrrolidin-1-yl) 5-(4-methylpyridin-1-ium-1-yl)pentanoate
SMILESCc1cc[n+](CCCCC(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C15H19N2O4/c1-12-7-10-16(11-8-12)9-3-2-4-15(20)21-17-13(18)5-6-14(17)19/h7-8,10-11H,2-6,9H2,1H3/q+1
InChIKeyATCTWVVRJQDJDU-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.06
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) 5-(4-methylpyridin-1-ium-1-yl)pentanoate

(2,5-dioxopyrrolidin-1-yl) 5-(4-methylpyridin-1-ium-1-yl)pentanoate (PubChem CID 58915923) has the molecular formula C15H19N2O4+ and a molecular weight of 291.33 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-(4-methylpyridin-1-ium-1-yl)pentanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 5-(4-methylpyridin-1-ium-1-yl)pentanoate
PubChem CID58915923
Molecular FormulaC15H19N2O4+
Molecular Weight291.33 g/mol
Exact Mass291.13
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 5-(4-methylpyridin-1-ium-1-yl)pentanoate
SMILESCc1cc[n+](CCCCC(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C15H19N2O4/c1-12-7-10-16(11-8-12)9-3-2-4-15(20)21-17-13(18)5-6-14(17)19/h7-8,10-11H,2-6,9H2,1H3/q+1
InChIKeyATCTWVVRJQDJDU-UHFFFAOYSA-N
XLogP1.06
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.06
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_1', 'substructure': 'N/A'}

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Related Compounds

15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(2,5-dioxopyrrolidin-1-yl) 3-(4-methylphenyl)propanoate
CID 88510244
(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
[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
(2,5-dioxopyrrolidin-1-yl) 7-methoxyheptanoate
CID 90394451

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-(4-methylpyridin-1-ium-1-yl)pentanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-(4-methylpyridin-1-ium-1-yl)pentanoate (CID 58915923) is (2,5-dioxopyrrolidin-1-yl) 5-(4-methylpyridin-1-ium-1-yl)pentanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 5-(4-methylpyridin-1-ium-1-yl)pentanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 5-(4-methylpyridin-1-ium-1-yl)pentanoate is Cc1cc[n+](CCCCC(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 5-(4-methylpyridin-1-ium-1-yl)pentanoate?
The InChIKey is ATCTWVVRJQDJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N2O4/c1-12-7-10-16(11-8-12)9-3-2-4-15(20)21-17-13(18)5-6-14(17)19/h7-8,10-11H,2-6,9H2,1H3/q+1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 5-(4-methylpyridin-1-ium-1-yl)pentanoate?
(2,5-dioxopyrrolidin-1-yl) 5-(4-methylpyridin-1-ium-1-yl)pentanoate has a molecular weight of 291.33 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 5-(4-methylpyridin-1-ium-1-yl)pentanoate is sourced from PubChem (CID 58915923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).