2-(2-nitrooxyethylsulfanyl)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[2-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[3-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[4-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C121H102N28O24S — CID 161067645

About 2-(2-nitrooxyethylsulfanyl)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[2-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[3-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[4-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

2-(2-nitrooxyethylsulfanyl)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[2-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[3-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[4-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 161067645) has the molecular formula C121H102N28O24S and a molecular weight of 2364.39 g/mol. Its IUPAC name is 2-(2-nitrooxyethylsulfanyl)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[2-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[3-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[4-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

• Compound Name: 2-(2-nitrooxyethylsulfanyl)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[2-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[3-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[4-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• PubChem CID: 161067645
• Molecular Formula: C121H102N28O24S
• Molecular Weight: 2364.39 g/mol
• Exact Mass: 2362.73
• IUPAC Name: 2-(2-nitrooxyethylsulfanyl)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[2-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[3-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[4-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
• SMILES: CCOc1nc2cccc(C(=O)OCCSCCO[N+](=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.CCOc1nc2cccc(C(=O)Oc3ccc(CO[N+](=O)[O-])cc3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.CCOc1nc2cccc(C(=O)Oc3cccc(CO[N+](=O)[O-])c3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.CCOc1nc2cccc(C(=O)Oc3ccccc3CO[N+](=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/3C31H25N7O6.C28H27N7O6S/c1-2-42-31-32-26-12-7-11-25(30(39)44-27-13-6-3-8-22(27)19-43-38(40)41)28(26)37(31)18-20-14-16-21(17-15-20)23-9-4-5-10-24(23)29-33-35-36-34-29;1-2-42-31-32-27-12-6-11-26(30(39)44-23-8-5-7-21(17-23)19-43-38(40)41)28(27)37(31)18-20-13-15-22(16-14-20)24-9-3-4-10-25(24)29-33-35-36-34-29;1-2-42-31-32-27-9-5-8-26(30(39)44-23-16-12-21(13-17-23)19-43-38(40)41)28(27)37(31)18-20-10-14-22(15-11-20)24-6-3-4-7-25(24)29-33-35-36-34-29;1-2-39-28-29-24-9-5-8-23(27(36)40-14-16-42-17-15-41-35(37)38)25(24)34(28)18-19-10-12-20(13-11-19)21-6-3-4-7-22(21)26-30-32-33-31-26/h3*3-17H,2,18-19H2,1H3,(H,33,34,35,36);3-13H,2,14-18H2,1H3,(H,30,31,32,33)
• InChIKey: UEFUFXLDNXFFRS-UHFFFAOYSA-N
• XLogP: 20.20
• TPSA: 640.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 45
• Rotatable Bonds: 47
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2364.39
LogP ≤ 5	20.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrooxyethylsulfanyl)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[2-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[3-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[4-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The IUPAC name of 2-(2-nitrooxyethylsulfanyl)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[2-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[3-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[4-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 161067645) is 2-(2-nitrooxyethylsulfanyl)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[2-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[3-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[4-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

What is the SMILES notation for 2-(2-nitrooxyethylsulfanyl)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[2-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[3-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[4-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The canonical SMILES for 2-(2-nitrooxyethylsulfanyl)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[2-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[3-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[4-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is CCOc1nc2cccc(C(=O)OCCSCCO[N+](=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.CCOc1nc2cccc(C(=O)Oc3ccc(CO[N+](=O)[O-])cc3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.CCOc1nc2cccc(C(=O)Oc3cccc(CO[N+](=O)[O-])c3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.CCOc1nc2cccc(C(=O)Oc3ccccc3CO[N+](=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 2-(2-nitrooxyethylsulfanyl)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[2-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[3-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[4-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

The InChIKey is UEFUFXLDNXFFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C31H25N7O6.C28H27N7O6S/c1-2-42-31-32-26-12-7-11-25(30(39)44-27-13-6-3-8-22(27)19-43-38(40)41)28(26)37(31)18-20-14-16-21(17-15-20)23-9-4-5-10-24(23)29-33-35-36-34-29;1-2-42-31-32-27-12-6-11-26(30(39)44-23-8-5-7-21(17-23)19-43-38(40)41)28(27)37(31)18-20-13-15-22(16-14-20)24-9-3-4-10-25(24)29-33-35-36-34-29;1-2-42-31-32-27-9-5-8-26(30(39)44-23-16-12-21(13-17-23)19-43-38(40)41)28(27)37(31)18-20-10-14-22(15-11-20)24-6-3-4-7-25(24)29-33-35-36-34-29;1-2-39-28-29-24-9-5-8-23(27(36)40-14-16-42-17-15-41-35(37)38)25(24)34(28)18-19-10-12-20(13-11-19)21-6-3-4-7-22(21)26-30-32-33-31-26/h3*3-17H,2,18-19H2,1H3,(H,33,34,35,36);3-13H,2,14-18H2,1H3,(H,30,31,32,33).

What are the key properties of 2-(2-nitrooxyethylsulfanyl)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[2-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[3-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[4-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?

2-(2-nitrooxyethylsulfanyl)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[2-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[3-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[4-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 2364.39 g/mol, XLogP of 20.20, 47 rotatable bonds, 4 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-nitrooxyethylsulfanyl)ethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[2-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[3-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate;[4-(nitrooxymethyl)phenyl] 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 161067645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).