3,5-dihydroxybenzoic acid;tris(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)

C46H45N9O16 — CID 139062933

About 3,5-dihydroxybenzoic acid;tris(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)

3,5-dihydroxybenzoic acid;tris(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate) (PubChem CID 139062933) has the molecular formula C46H45N9O16 and a molecular weight of 979.91 g/mol. Its IUPAC name is 3,5-dihydroxybenzoic acid;tris(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate).

Molecular Properties

• Compound Name: 3,5-dihydroxybenzoic acid;tris(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
• PubChem CID: 139062933
• Molecular Formula: C46H45N9O16
• Molecular Weight: 979.91 g/mol
• Exact Mass: 979.30
• IUPAC Name: 3,5-dihydroxybenzoic acid;tris(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
• SMILES: Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1.Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1.Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1.O=C(O)c1cc(O)cc(O)c1
• InChI: InChI=1S/3C13H13N3O4.C7H6O4/c3*1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11;8-5-1-4(7(10)11)2-6(9)3-5/h3*2-6,9H,7-8H2,1H3;1-3,8-9H,(H,10,11)
• InChIKey: YOYNOTKDFPJORC-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 339.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.91
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 3,5-dihydroxybenzoic acid;tris(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)?

The IUPAC name of 3,5-dihydroxybenzoic acid;tris(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate) (CID 139062933) is 3,5-dihydroxybenzoic acid;tris(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate).

What is the SMILES notation for 3,5-dihydroxybenzoic acid;tris(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)?

The canonical SMILES for 3,5-dihydroxybenzoic acid;tris(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate) is Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1.Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1.Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1.O=C(O)c1cc(O)cc(O)c1.

What is the InChIKey of 3,5-dihydroxybenzoic acid;tris(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)?

The InChIKey is YOYNOTKDFPJORC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H13N3O4.C7H6O4/c3*1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11;8-5-1-4(7(10)11)2-6(9)3-5/h3*2-6,9H,7-8H2,1H3;1-3,8-9H,(H,10,11).

What are the key properties of 3,5-dihydroxybenzoic acid;tris(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)?

3,5-dihydroxybenzoic acid;tris(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate) has a molecular weight of 979.91 g/mol, XLogP of 6.67, 16 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dihydroxybenzoic acid;tris(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate) is sourced from PubChem (CID 139062933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).