4-nitrooxybutyl 3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate

C37H38N8O12 — CID 143266648

About 4-nitrooxybutyl 3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate

4-nitrooxybutyl 3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate (PubChem CID 143266648) has the molecular formula C37H38N8O12 and a molecular weight of 786.75 g/mol. Its IUPAC name is 4-nitrooxybutyl 3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate.

Molecular Properties

• Compound Name: 4-nitrooxybutyl 3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
• PubChem CID: 143266648
• Molecular Formula: C37H38N8O12
• Molecular Weight: 786.75 g/mol
• Exact Mass: 786.26
• IUPAC Name: 4-nitrooxybutyl 3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
• SMILES: CCOc1nc2cccc(C(=O)OCCCCO[N+](=O)[O-])c2n1Cc1ccc(-c2ccccc2/C(N)=N/N(N)COC(=O)Oc2cccc(CO[N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C37H38N8O12/c1-2-52-36-40-32-14-8-13-31(35(46)53-19-5-6-20-55-44(48)49)33(32)42(36)22-25-15-17-27(18-16-25)29-11-3-4-12-30(29)34(38)41-43(39)24-54-37(47)57-28-10-7-9-26(21-28)23-56-45(50)51/h3-4,7-18,21H,2,5-6,19-20,22-24,39H2,1H3,(H2,38,41)
• InChIKey: RHPVDFNNXATNKM-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 261.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.75
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
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 4-nitrooxybutyl 3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate?

The IUPAC name of 4-nitrooxybutyl 3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate (CID 143266648) is 4-nitrooxybutyl 3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate.

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

The canonical SMILES for 4-nitrooxybutyl 3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate is CCOc1nc2cccc(C(=O)OCCCCO[N+](=O)[O-])c2n1Cc1ccc(-c2ccccc2/C(N)=N/N(N)COC(=O)Oc2cccc(CO[N+](=O)[O-])c2)cc1.

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

The InChIKey is RHPVDFNNXATNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N8O12/c1-2-52-36-40-32-14-8-13-31(35(46)53-19-5-6-20-55-44(48)49)33(32)42(36)22-25-15-17-27(18-16-25)29-11-3-4-12-30(29)34(38)41-43(39)24-54-37(47)57-28-10-7-9-26(21-28)23-56-45(50)51/h3-4,7-18,21H,2,5-6,19-20,22-24,39H2,1H3,(H2,38,41).

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

4-nitrooxybutyl 3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate has a molecular weight of 786.75 g/mol, XLogP of 4.97, 20 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitrooxybutyl 3-[[4-[2-[(Z)-N'-[amino-[[3-(nitrooxymethyl)phenoxy]carbonyloxymethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate is sourced from PubChem (CID 143266648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).