1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[2-(nitrooxymethyl)benzoyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate

C35H33N7O9 — CID 143266235

About 1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[2-(nitrooxymethyl)benzoyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate

1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[2-(nitrooxymethyl)benzoyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate (PubChem CID 143266235) has the molecular formula C35H33N7O9 and a molecular weight of 695.69 g/mol. Its IUPAC name is 1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[2-(nitrooxymethyl)benzoyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate.

Molecular Properties

• Compound Name: 1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[2-(nitrooxymethyl)benzoyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
• PubChem CID: 143266235
• Molecular Formula: C35H33N7O9
• Molecular Weight: 695.69 g/mol
• Exact Mass: 695.23
• IUPAC Name: 1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[2-(nitrooxymethyl)benzoyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
• SMILES: CCOc1nc2cccc(C(=O)OC(C)OC=O)c2n1Cc1ccc(-c2ccccc2/C(N)=N/N(N)C(=O)c2ccccc2CO[N+](=O)[O-])cc1
• InChI: InChI=1S/C35H33N7O9/c1-3-48-35-38-30-14-8-13-29(34(45)51-22(2)49-21-43)31(30)40(35)19-23-15-17-24(18-16-23)26-10-6-7-12-28(26)32(36)39-41(37)33(44)27-11-5-4-9-25(27)20-50-42(46)47/h4-18,21-22H,3,19-20,37H2,1-2H3,(H2,36,39)
• InChIKey: ZZMNVZKUQGWDEF-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 216.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.69
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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'}

Frequently Asked Questions

What is the IUPAC name of 1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[2-(nitrooxymethyl)benzoyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate?

The IUPAC name of 1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[2-(nitrooxymethyl)benzoyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate (CID 143266235) is 1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[2-(nitrooxymethyl)benzoyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate.

What is the SMILES notation for 1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[2-(nitrooxymethyl)benzoyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate?

The canonical SMILES for 1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[2-(nitrooxymethyl)benzoyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate is CCOc1nc2cccc(C(=O)OC(C)OC=O)c2n1Cc1ccc(-c2ccccc2/C(N)=N/N(N)C(=O)c2ccccc2CO[N+](=O)[O-])cc1.

What is the InChIKey of 1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[2-(nitrooxymethyl)benzoyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate?

The InChIKey is ZZMNVZKUQGWDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N7O9/c1-3-48-35-38-30-14-8-13-29(34(45)51-22(2)49-21-43)31(30)40(35)19-23-15-17-24(18-16-23)26-10-6-7-12-28(26)32(36)39-41(37)33(44)27-11-5-4-9-25(27)20-50-42(46)47/h4-18,21-22H,3,19-20,37H2,1-2H3,(H2,36,39).

What are the key properties of 1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[2-(nitrooxymethyl)benzoyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate?

1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[2-(nitrooxymethyl)benzoyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate has a molecular weight of 695.69 g/mol, XLogP of 4.17, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[2-(nitrooxymethyl)benzoyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate is sourced from PubChem (CID 143266235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).