(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate

C26H31N3O6 — CID 6166064

About (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate

(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate (PubChem CID 6166064) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate.

Molecular Properties

• Compound Name: (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate
• PubChem CID: 6166064
• Molecular Formula: C26H31N3O6
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.22
• IUPAC Name: (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate
• SMILES: Cc1cc(/C([O-])=C2\C(=O)C(=O)N(CCC[NH+](C)C)C2c2cccc([N+](=O)[O-])c2)ccc1OC(C)C
• InChI: InChI=1S/C26H31N3O6/c1-16(2)35-21-11-10-19(14-17(21)3)24(30)22-23(18-8-6-9-20(15-18)29(33)34)28(26(32)25(22)31)13-7-12-27(4)5/h6,8-11,14-16,23,30H,7,12-13H2,1-5H3/b24-22+
• InChIKey: AKOQEMKJWDJISL-ZNTNEXAZSA-N
• XLogP: 1.45
• TPSA: 117.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate?

The IUPAC name of (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate (CID 6166064) is (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate.

What is the SMILES notation for (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate?

The canonical SMILES for (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate is Cc1cc(/C([O-])=C2\C(=O)C(=O)N(CCC[NH+](C)C)C2c2cccc([N+](=O)[O-])c2)ccc1OC(C)C.

What is the InChIKey of (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate?

The InChIKey is AKOQEMKJWDJISL-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H31N3O6/c1-16(2)35-21-11-10-19(14-17(21)3)24(30)22-23(18-8-6-9-20(15-18)29(33)34)28(26(32)25(22)31)13-7-12-27(4)5/h6,8-11,14-16,23,30H,7,12-13H2,1-5H3/b24-22+.

What are the key properties of (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate?

(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate has a molecular weight of 481.55 g/mol, XLogP of 1.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate is sourced from PubChem (CID 6166064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).