2-(5,6-dinitrooxyhexoxycarbonyloxy)propan-2-yl 3-[[4-[2-[(Z)-N-aminocarbamohydrazonoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate

C34H40N8O12 — CID 143701421

About 2-(5,6-dinitrooxyhexoxycarbonyloxy)propan-2-yl 3-[[4-[2-[(Z)-N-aminocarbamohydrazonoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate

2-(5,6-dinitrooxyhexoxycarbonyloxy)propan-2-yl 3-[[4-[2-[(Z)-N-aminocarbamohydrazonoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate (PubChem CID 143701421) has the molecular formula C34H40N8O12 and a molecular weight of 752.74 g/mol. Its IUPAC name is 2-(5,6-dinitrooxyhexoxycarbonyloxy)propan-2-yl 3-[[4-[2-[(Z)-N-aminocarbamohydrazonoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate.

Molecular Properties

• Compound Name: 2-(5,6-dinitrooxyhexoxycarbonyloxy)propan-2-yl 3-[[4-[2-[(Z)-N-aminocarbamohydrazonoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
• PubChem CID: 143701421
• Molecular Formula: C34H40N8O12
• Molecular Weight: 752.74 g/mol
• Exact Mass: 752.28
• IUPAC Name: 2-(5,6-dinitrooxyhexoxycarbonyloxy)propan-2-yl 3-[[4-[2-[(Z)-N-aminocarbamohydrazonoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
• SMILES: CCOc1nc2cccc(C(=O)OC(C)(C)OC(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])c2n1Cc1ccc(-c2ccccc2/C(=N/N)NN)cc1
• InChI: InChI=1S/C34H40N8O12/c1-4-49-32-37-28-14-9-13-27(29(28)40(32)20-22-15-17-23(18-16-22)25-11-5-6-12-26(25)30(38-35)39-36)31(43)52-34(2,3)53-33(44)50-19-8-7-10-24(54-42(47)48)21-51-41(45)46/h5-6,9,11-18,24H,4,7-8,10,19-21,35-36H2,1-3H3,(H,38,39)
• InChIKey: WDERBKIGEAPPAF-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 270.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.74
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dinitrooxyhexoxycarbonyloxy)propan-2-yl 3-[[4-[2-[(Z)-N-aminocarbamohydrazonoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate?

The IUPAC name of 2-(5,6-dinitrooxyhexoxycarbonyloxy)propan-2-yl 3-[[4-[2-[(Z)-N-aminocarbamohydrazonoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate (CID 143701421) is 2-(5,6-dinitrooxyhexoxycarbonyloxy)propan-2-yl 3-[[4-[2-[(Z)-N-aminocarbamohydrazonoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate.

What is the SMILES notation for 2-(5,6-dinitrooxyhexoxycarbonyloxy)propan-2-yl 3-[[4-[2-[(Z)-N-aminocarbamohydrazonoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate?

The canonical SMILES for 2-(5,6-dinitrooxyhexoxycarbonyloxy)propan-2-yl 3-[[4-[2-[(Z)-N-aminocarbamohydrazonoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate is CCOc1nc2cccc(C(=O)OC(C)(C)OC(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])c2n1Cc1ccc(-c2ccccc2/C(=N/N)NN)cc1.

What is the InChIKey of 2-(5,6-dinitrooxyhexoxycarbonyloxy)propan-2-yl 3-[[4-[2-[(Z)-N-aminocarbamohydrazonoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate?

The InChIKey is WDERBKIGEAPPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N8O12/c1-4-49-32-37-28-14-9-13-27(29(28)40(32)20-22-15-17-23(18-16-22)25-11-5-6-12-26(25)30(38-35)39-36)31(43)52-34(2,3)53-33(44)50-19-8-7-10-24(54-42(47)48)21-51-41(45)46/h5-6,9,11-18,24H,4,7-8,10,19-21,35-36H2,1-3H3,(H,38,39).

What are the key properties of 2-(5,6-dinitrooxyhexoxycarbonyloxy)propan-2-yl 3-[[4-[2-[(Z)-N-aminocarbamohydrazonoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate?

2-(5,6-dinitrooxyhexoxycarbonyloxy)propan-2-yl 3-[[4-[2-[(Z)-N-aminocarbamohydrazonoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate has a molecular weight of 752.74 g/mol, XLogP of 4.24, 19 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,6-dinitrooxyhexoxycarbonyloxy)propan-2-yl 3-[[4-[2-[(Z)-N-aminocarbamohydrazonoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate is sourced from PubChem (CID 143701421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).