[2-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate

C33H37N3O5 — CID 4916853

About [2-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate

[2-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate (PubChem CID 4916853) has the molecular formula C33H37N3O5 and a molecular weight of 555.68 g/mol. Its IUPAC name is [2-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate.

Molecular Properties

• Compound Name: [2-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate
• PubChem CID: 4916853
• Molecular Formula: C33H37N3O5
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.27
• IUPAC Name: [2-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate
• SMILES: Cc1cccc(COc2ccc(C([O-])=C3C(=O)C(=O)N(CC[NH+]4CCOCC4)C3c3ccc(N(C)C)cc3)cc2)c1
• InChI: InChI=1S/C33H37N3O5/c1-23-5-4-6-24(21-23)22-41-28-13-9-26(10-14-28)31(37)29-30(25-7-11-27(12-8-25)34(2)3)36(33(39)32(29)38)16-15-35-17-19-40-20-18-35/h4-14,21,30,37H,15-20,22H2,1-3H3
• InChIKey: JHKXKKPCGCMLGW-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 86.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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 [2-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate?

The IUPAC name of [2-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate (CID 4916853) is [2-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate.

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

The canonical SMILES for [2-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate is Cc1cccc(COc2ccc(C([O-])=C3C(=O)C(=O)N(CC[NH+]4CCOCC4)C3c3ccc(N(C)C)cc3)cc2)c1.

What is the InChIKey of [2-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate?

The InChIKey is JHKXKKPCGCMLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O5/c1-23-5-4-6-24(21-23)22-41-28-13-9-26(10-14-28)31(37)29-30(25-7-11-27(12-8-25)34(2)3)36(33(39)32(29)38)16-15-35-17-19-40-20-18-35/h4-14,21,30,37H,15-20,22H2,1-3H3.

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

[2-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate has a molecular weight of 555.68 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate is sourced from PubChem (CID 4916853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).