[1-(5,6-dinitrooxyhexoxy)-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C31H37ClN8O10 — CID 143701474

About [1-(5,6-dinitrooxyhexoxy)-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate

[1-(5,6-dinitrooxyhexoxy)-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 143701474) has the molecular formula C31H37ClN8O10 and a molecular weight of 717.14 g/mol. Its IUPAC name is [1-(5,6-dinitrooxyhexoxy)-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: [1-(5,6-dinitrooxyhexoxy)-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 143701474
• Molecular Formula: C31H37ClN8O10
• Molecular Weight: 717.14 g/mol
• Exact Mass: 716.23
• IUPAC Name: [1-(5,6-dinitrooxyhexoxy)-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: [H]/N=C(\N=N\N)c1ccccc1-c1ccc(Cn2c(CCCC)nc(Cl)c2C(=O)OC(C)C(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])cc1
• InChI: InChI=1S/C31H37ClN8O10/c1-3-4-12-26-35-28(32)27(31(42)49-20(2)30(41)47-17-8-7-9-23(50-40(45)46)19-48-39(43)44)38(26)18-21-13-15-22(16-14-21)24-10-5-6-11-25(24)29(33)36-37-34/h5-6,10-11,13-16,20,23H,3-4,7-9,12,17-19H2,1-2H3,(H3,33,34,36)
• InChIKey: ACQLBHOHQIJTLL-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 249.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.14
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(5,6-dinitrooxyhexoxy)-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of [1-(5,6-dinitrooxyhexoxy)-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 143701474) is [1-(5,6-dinitrooxyhexoxy)-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

What is the SMILES notation for [1-(5,6-dinitrooxyhexoxy)-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for [1-(5,6-dinitrooxyhexoxy)-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate is [H]/N=C(\N=N\N)c1ccccc1-c1ccc(Cn2c(CCCC)nc(Cl)c2C(=O)OC(C)C(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])cc1.

What is the InChIKey of [1-(5,6-dinitrooxyhexoxy)-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The InChIKey is ACQLBHOHQIJTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN8O10/c1-3-4-12-26-35-28(32)27(31(42)49-20(2)30(41)47-17-8-7-9-23(50-40(45)46)19-48-39(43)44)38(26)18-21-13-15-22(16-14-21)24-10-5-6-11-25(24)29(33)36-37-34/h5-6,10-11,13-16,20,23H,3-4,7-9,12,17-19H2,1-2H3,(H3,33,34,36).

What are the key properties of [1-(5,6-dinitrooxyhexoxy)-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

[1-(5,6-dinitrooxyhexoxy)-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 717.14 g/mol, XLogP of 5.29, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(5,6-dinitrooxyhexoxy)-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 143701474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).