(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C22H32N3O12+ — CID 88933104

About (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 88933104) has the molecular formula C22H32N3O12+ and a molecular weight of 530.51 g/mol. Its IUPAC name is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 88933104
• Molecular Formula: C22H32N3O12+
• Molecular Weight: 530.51 g/mol
• Exact Mass: 530.20
• IUPAC Name: (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: O=C(CCN1C(=O)C=CC1=O)NCCOCCOCCOCCOCCC(=O)O[N+]1(O)C(=O)CCC1=O
• InChI: InChI=1S/C22H31N3O12/c26-17(5-8-24-18(27)1-2-19(24)28)23-7-10-34-12-14-36-16-15-35-13-11-33-9-6-22(31)37-25(32)20(29)3-4-21(25)30/h1-2,32H,3-16H2/p+1
• InChIKey: ZJUXIOIMLBUFPC-UHFFFAOYSA-O
• XLogP: -1.61
• TPSA: 184.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.51
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 88933104) is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is O=C(CCN1C(=O)C=CC1=O)NCCOCCOCCOCCOCCC(=O)O[N+]1(O)C(=O)CCC1=O.

What is the InChIKey of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is ZJUXIOIMLBUFPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H31N3O12/c26-17(5-8-24-18(27)1-2-19(24)28)23-7-10-34-12-14-36-16-15-35-13-11-33-9-6-22(31)37-25(32)20(29)3-4-21(25)30/h1-2,32H,3-16H2/p+1.

What are the key properties of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 530.51 g/mol, XLogP of -1.61, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 88933104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).