5-azido-2-nitrobenzoic acid;4-hexadecoxybenzoic acid;2,4,6-tri(propan-2-yl)benzoic acid

C46H66N4O9 — CID 161140438

About 5-azido-2-nitrobenzoic acid;4-hexadecoxybenzoic acid;2,4,6-tri(propan-2-yl)benzoic acid

5-azido-2-nitrobenzoic acid;4-hexadecoxybenzoic acid;2,4,6-tri(propan-2-yl)benzoic acid (PubChem CID 161140438) has the molecular formula C46H66N4O9 and a molecular weight of 819.05 g/mol. Its IUPAC name is 5-azido-2-nitrobenzoic acid;4-hexadecoxybenzoic acid;2,4,6-tri(propan-2-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-azido-2-nitrobenzoic acid;4-hexadecoxybenzoic acid;2,4,6-tri(propan-2-yl)benzoic acid
• PubChem CID: 161140438
• Molecular Formula: C46H66N4O9
• Molecular Weight: 819.05 g/mol
• Exact Mass: 818.48
• IUPAC Name: 5-azido-2-nitrobenzoic acid;4-hexadecoxybenzoic acid;2,4,6-tri(propan-2-yl)benzoic acid
• SMILES: CC(C)c1cc(C(C)C)c(C(=O)O)c(C(C)C)c1.CCCCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1.[N-]=[N+]=Nc1ccc([N+](=O)[O-])c(C(=O)O)c1
• InChI: InChI=1S/C23H38O3.C16H24O2.C7H4N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-22-18-16-21(17-19-22)23(24)25;1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6;8-10-9-4-1-2-6(11(14)15)5(3-4)7(12)13/h16-19H,2-15,20H2,1H3,(H,24,25);7-11H,1-6H3,(H,17,18);1-3H,(H,12,13)
• InChIKey: UNJHLSPGPSKPDX-UHFFFAOYSA-N
• XLogP: 14.23
• TPSA: 213.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.05
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-azido-2-nitrobenzoic acid;4-hexadecoxybenzoic acid;2,4,6-tri(propan-2-yl)benzoic acid?

The IUPAC name of 5-azido-2-nitrobenzoic acid;4-hexadecoxybenzoic acid;2,4,6-tri(propan-2-yl)benzoic acid (CID 161140438) is 5-azido-2-nitrobenzoic acid;4-hexadecoxybenzoic acid;2,4,6-tri(propan-2-yl)benzoic acid.

What is the SMILES notation for 5-azido-2-nitrobenzoic acid;4-hexadecoxybenzoic acid;2,4,6-tri(propan-2-yl)benzoic acid?

The canonical SMILES for 5-azido-2-nitrobenzoic acid;4-hexadecoxybenzoic acid;2,4,6-tri(propan-2-yl)benzoic acid is CC(C)c1cc(C(C)C)c(C(=O)O)c(C(C)C)c1.CCCCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1.[N-]=[N+]=Nc1ccc([N+](=O)[O-])c(C(=O)O)c1.

What is the InChIKey of 5-azido-2-nitrobenzoic acid;4-hexadecoxybenzoic acid;2,4,6-tri(propan-2-yl)benzoic acid?

The InChIKey is UNJHLSPGPSKPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3.C16H24O2.C7H4N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-22-18-16-21(17-19-22)23(24)25;1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6;8-10-9-4-1-2-6(11(14)15)5(3-4)7(12)13/h16-19H,2-15,20H2,1H3,(H,24,25);7-11H,1-6H3,(H,17,18);1-3H,(H,12,13).

What are the key properties of 5-azido-2-nitrobenzoic acid;4-hexadecoxybenzoic acid;2,4,6-tri(propan-2-yl)benzoic acid?

5-azido-2-nitrobenzoic acid;4-hexadecoxybenzoic acid;2,4,6-tri(propan-2-yl)benzoic acid has a molecular weight of 819.05 g/mol, XLogP of 14.23, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-azido-2-nitrobenzoic acid;4-hexadecoxybenzoic acid;2,4,6-tri(propan-2-yl)benzoic acid is sourced from PubChem (CID 161140438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).