(E)-(4-bromophenyl)-[2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

C23H22Br2N2O4 — CID 6071153

About (E)-(4-bromophenyl)-[2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

(E)-(4-bromophenyl)-[2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 6071153) has the molecular formula C23H22Br2N2O4 and a molecular weight of 550.25 g/mol. Its IUPAC name is (E)-(4-bromophenyl)-[2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

• Compound Name: (E)-(4-bromophenyl)-[2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
• PubChem CID: 6071153
• Molecular Formula: C23H22Br2N2O4
• Molecular Weight: 550.25 g/mol
• Exact Mass: 547.99
• IUPAC Name: (E)-(4-bromophenyl)-[2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
• SMILES: O=C1C(=O)N(CC[NH+]2CCOCC2)C(c2cccc(Br)c2)/C1=C(\[O-])c1ccc(Br)cc1
• InChI: InChI=1S/C23H22Br2N2O4/c24-17-6-4-15(5-7-17)21(28)19-20(16-2-1-3-18(25)14-16)27(23(30)22(19)29)9-8-26-10-12-31-13-11-26/h1-7,14,20,28H,8-13H2/b21-19+
• InChIKey: NIDIHGJKFTYSCS-XUTLUUPISA-N
• XLogP: 1.35
• TPSA: 74.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.25
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-(4-bromophenyl)-[2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The IUPAC name of (E)-(4-bromophenyl)-[2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 6071153) is (E)-(4-bromophenyl)-[2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

What is the SMILES notation for (E)-(4-bromophenyl)-[2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The canonical SMILES for (E)-(4-bromophenyl)-[2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is O=C1C(=O)N(CC[NH+]2CCOCC2)C(c2cccc(Br)c2)/C1=C(\[O-])c1ccc(Br)cc1.

What is the InChIKey of (E)-(4-bromophenyl)-[2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The InChIKey is NIDIHGJKFTYSCS-XUTLUUPISA-N. The full InChI is InChI=1S/C23H22Br2N2O4/c24-17-6-4-15(5-7-17)21(28)19-20(16-2-1-3-18(25)14-16)27(23(30)22(19)29)9-8-26-10-12-31-13-11-26/h1-7,14,20,28H,8-13H2/b21-19+.

What are the key properties of (E)-(4-bromophenyl)-[2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

(E)-(4-bromophenyl)-[2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 550.25 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-(4-bromophenyl)-[2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 6071153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).