5-(3,4-dimethylphenyl)-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]imidazol-2-amine;oxalic acid

C22H22N4O8 — CID 163326876

About 5-(3,4-dimethylphenyl)-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]imidazol-2-amine;oxalic acid

5-(3,4-dimethylphenyl)-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]imidazol-2-amine;oxalic acid (PubChem CID 163326876) has the molecular formula C22H22N4O8 and a molecular weight of 470.44 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]imidazol-2-amine;oxalic acid.

Molecular Properties

• Compound Name: 5-(3,4-dimethylphenyl)-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]imidazol-2-amine;oxalic acid
• PubChem CID: 163326876
• Molecular Formula: C22H22N4O8
• Molecular Weight: 470.44 g/mol
• Exact Mass: 470.14
• IUPAC Name: 5-(3,4-dimethylphenyl)-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]imidazol-2-amine;oxalic acid
• SMILES: Cc1ccc(-c2cnc(NCc3cc4c(cc3[N+](=O)[O-])OCO4)n2C)cc1C.O=C(O)C(=O)O
• InChI: InChI=1S/C20H20N4O4.C2H2O4/c1-12-4-5-14(6-13(12)2)17-10-22-20(23(17)3)21-9-15-7-18-19(28-11-27-18)8-16(15)24(25)26;3-1(4)2(5)6/h4-8,10H,9,11H2,1-3H3,(H,21,22);(H,3,4)(H,5,6)
• InChIKey: VJOOSLYTCTYECM-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 166.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.44
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', '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 5-(3,4-dimethylphenyl)-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]imidazol-2-amine;oxalic acid?

The IUPAC name of 5-(3,4-dimethylphenyl)-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]imidazol-2-amine;oxalic acid (CID 163326876) is 5-(3,4-dimethylphenyl)-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]imidazol-2-amine;oxalic acid.

What is the SMILES notation for 5-(3,4-dimethylphenyl)-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]imidazol-2-amine;oxalic acid?

The canonical SMILES for 5-(3,4-dimethylphenyl)-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]imidazol-2-amine;oxalic acid is Cc1ccc(-c2cnc(NCc3cc4c(cc3[N+](=O)[O-])OCO4)n2C)cc1C.O=C(O)C(=O)O.

What is the InChIKey of 5-(3,4-dimethylphenyl)-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]imidazol-2-amine;oxalic acid?

The InChIKey is VJOOSLYTCTYECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4.C2H2O4/c1-12-4-5-14(6-13(12)2)17-10-22-20(23(17)3)21-9-15-7-18-19(28-11-27-18)8-16(15)24(25)26;3-1(4)2(5)6/h4-8,10H,9,11H2,1-3H3,(H,21,22);(H,3,4)(H,5,6).

What are the key properties of 5-(3,4-dimethylphenyl)-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]imidazol-2-amine;oxalic acid?

5-(3,4-dimethylphenyl)-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]imidazol-2-amine;oxalic acid has a molecular weight of 470.44 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dimethylphenyl)-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]imidazol-2-amine;oxalic acid is sourced from PubChem (CID 163326876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).