1-[(5S)-5,6-dinitrooxyhexanoyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C32H32N8O11 — CID 24962376

About 1-[(5S)-5,6-dinitrooxyhexanoyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

1-[(5S)-5,6-dinitrooxyhexanoyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 24962376) has the molecular formula C32H32N8O11 and a molecular weight of 704.65 g/mol. Its IUPAC name is 1-[(5S)-5,6-dinitrooxyhexanoyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

• Compound Name: 1-[(5S)-5,6-dinitrooxyhexanoyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• PubChem CID: 24962376
• Molecular Formula: C32H32N8O11
• Molecular Weight: 704.65 g/mol
• Exact Mass: 704.22
• IUPAC Name: 1-[(5S)-5,6-dinitrooxyhexanoyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• SMILES: CCOc1nc2cccc(C(=O)OC(C)OC(=O)CCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C32H32N8O11/c1-3-47-32-33-27-12-7-11-26(31(42)50-20(2)49-28(41)13-6-8-23(51-40(45)46)19-48-39(43)44)29(27)38(32)18-21-14-16-22(17-15-21)24-9-4-5-10-25(24)30-34-36-37-35-30/h4-5,7,9-12,14-17,20,23H,3,6,8,13,18-19H2,1-2H3,(H,34,35,36,37)/t20?,23-/m0/s1
• InChIKey: FKIAZAPZSSQAIH-AKRCKQFNSA-N
• XLogP: 4.33
• TPSA: 238.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.65
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 1-[(5S)-5,6-dinitrooxyhexanoyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The IUPAC name of 1-[(5S)-5,6-dinitrooxyhexanoyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 24962376) is 1-[(5S)-5,6-dinitrooxyhexanoyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

What is the SMILES notation for 1-[(5S)-5,6-dinitrooxyhexanoyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The canonical SMILES for 1-[(5S)-5,6-dinitrooxyhexanoyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is CCOc1nc2cccc(C(=O)OC(C)OC(=O)CCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 1-[(5S)-5,6-dinitrooxyhexanoyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The InChIKey is FKIAZAPZSSQAIH-AKRCKQFNSA-N. The full InChI is InChI=1S/C32H32N8O11/c1-3-47-32-33-27-12-7-11-26(31(42)50-20(2)49-28(41)13-6-8-23(51-40(45)46)19-48-39(43)44)29(27)38(32)18-21-14-16-22(17-15-21)24-9-4-5-10-25(24)30-34-36-37-35-30/h4-5,7,9-12,14-17,20,23H,3,6,8,13,18-19H2,1-2H3,(H,34,35,36,37)/t20?,23-/m0/s1.

What are the key properties of 1-[(5S)-5,6-dinitrooxyhexanoyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

1-[(5S)-5,6-dinitrooxyhexanoyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 704.65 g/mol, XLogP of 4.33, 18 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S)-5,6-dinitrooxyhexanoyl]oxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 24962376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).