[3-[1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxyethoxycarbonyloxy]propoxyamino]-oxo-pyrrolidin-1-ylazanium

C34H38N9O8+ — CID 89167860

About [3-[1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxyethoxycarbonyloxy]propoxyamino]-oxo-pyrrolidin-1-ylazanium

[3-[1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxyethoxycarbonyloxy]propoxyamino]-oxo-pyrrolidin-1-ylazanium (PubChem CID 89167860) has the molecular formula C34H38N9O8+ and a molecular weight of 700.73 g/mol. Its IUPAC name is [3-[1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxyethoxycarbonyloxy]propoxyamino]-oxo-pyrrolidin-1-ylazanium.

Molecular Properties

• Compound Name: [3-[1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxyethoxycarbonyloxy]propoxyamino]-oxo-pyrrolidin-1-ylazanium
• PubChem CID: 89167860
• Molecular Formula: C34H38N9O8+
• Molecular Weight: 700.73 g/mol
• Exact Mass: 700.28
• IUPAC Name: [3-[1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxyethoxycarbonyloxy]propoxyamino]-oxo-pyrrolidin-1-ylazanium
• SMILES: CCOc1nc2cccc(C(=O)OC(C)OC(=O)OCCCON[N+](=O)N3CCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C34H38N9O8/c1-3-47-33-35-29-13-8-12-28(32(44)50-23(2)51-34(45)48-20-9-21-49-40-43(46)41-18-6-7-19-41)30(29)42(33)22-24-14-16-25(17-15-24)26-10-4-5-11-27(26)31-36-38-39-37-31/h4-5,8,10-17,23H,3,6-7,9,18-22H2,1-2H3,(H,40,46)(H,36,37,38,39)/q+1
• InChIKey: IUTNFSNCEGWLOE-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 187.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.73
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxyethoxycarbonyloxy]propoxyamino]-oxo-pyrrolidin-1-ylazanium?

The IUPAC name of [3-[1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxyethoxycarbonyloxy]propoxyamino]-oxo-pyrrolidin-1-ylazanium (CID 89167860) is [3-[1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxyethoxycarbonyloxy]propoxyamino]-oxo-pyrrolidin-1-ylazanium.

What is the SMILES notation for [3-[1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxyethoxycarbonyloxy]propoxyamino]-oxo-pyrrolidin-1-ylazanium?

The canonical SMILES for [3-[1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxyethoxycarbonyloxy]propoxyamino]-oxo-pyrrolidin-1-ylazanium is CCOc1nc2cccc(C(=O)OC(C)OC(=O)OCCCON[N+](=O)N3CCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of [3-[1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxyethoxycarbonyloxy]propoxyamino]-oxo-pyrrolidin-1-ylazanium?

The InChIKey is IUTNFSNCEGWLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N9O8/c1-3-47-33-35-29-13-8-12-28(32(44)50-23(2)51-34(45)48-20-9-21-49-40-43(46)41-18-6-7-19-41)30(29)42(33)22-24-14-16-25(17-15-24)26-10-4-5-11-27(26)31-36-38-39-37-31/h4-5,8,10-17,23H,3,6-7,9,18-22H2,1-2H3,(H,40,46)(H,36,37,38,39)/q+1.

What are the key properties of [3-[1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxyethoxycarbonyloxy]propoxyamino]-oxo-pyrrolidin-1-ylazanium?

[3-[1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxyethoxycarbonyloxy]propoxyamino]-oxo-pyrrolidin-1-ylazanium has a molecular weight of 700.73 g/mol, XLogP of 4.60, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxyethoxycarbonyloxy]propoxyamino]-oxo-pyrrolidin-1-ylazanium is sourced from PubChem (CID 89167860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).