(Z)-[tert-butyl(methyl)amino]-[5-[1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxyethoxycarbonyloxy]-4-methylpentoxy]imino-oxidoazanium

C38H47N9O8 — CID 58398667

About (Z)-[tert-butyl(methyl)amino]-[5-[1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxyethoxycarbonyloxy]-4-methylpentoxy]imino-oxidoazanium

(Z)-[tert-butyl(methyl)amino]-[5-[1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxyethoxycarbonyloxy]-4-methylpentoxy]imino-oxidoazanium (PubChem CID 58398667) has the molecular formula C38H47N9O8 and a molecular weight of 757.85 g/mol. Its IUPAC name is (Z)-[tert-butyl(methyl)amino]-[5-[1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxyethoxycarbonyloxy]-4-methylpentoxy]imino-oxidoazanium.

Molecular Properties

• Compound Name: (Z)-[tert-butyl(methyl)amino]-[5-[1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxyethoxycarbonyloxy]-4-methylpentoxy]imino-oxidoazanium
• PubChem CID: 58398667
• Molecular Formula: C38H47N9O8
• Molecular Weight: 757.85 g/mol
• Exact Mass: 757.35
• IUPAC Name: (Z)-[tert-butyl(methyl)amino]-[5-[1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxyethoxycarbonyloxy]-4-methylpentoxy]imino-oxidoazanium
• SMILES: CCOc1nc2cccc(C(=O)OC(C)OC(=O)OCC(C)CCCO/N=[N+](\[O-])N(C)C(C)(C)C)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C38H47N9O8/c1-8-51-36-39-32-17-11-16-31(33(32)46(36)23-27-18-20-28(21-19-27)29-14-9-10-15-30(29)34-40-42-43-41-34)35(48)54-26(3)55-37(49)52-24-25(2)13-12-22-53-44-47(50)45(7)38(4,5)6/h9-11,14-21,25-26H,8,12-13,22-24H2,1-7H3,(H,40,41,42,43)/b47-44-
• InChIKey: IYURPHPMFJBLCX-SWFRBWBNSA-N
• XLogP: 6.94
• TPSA: 194.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.85
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-[tert-butyl(methyl)amino]-[5-[1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxyethoxycarbonyloxy]-4-methylpentoxy]imino-oxidoazanium?

The IUPAC name of (Z)-[tert-butyl(methyl)amino]-[5-[1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxyethoxycarbonyloxy]-4-methylpentoxy]imino-oxidoazanium (CID 58398667) is (Z)-[tert-butyl(methyl)amino]-[5-[1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxyethoxycarbonyloxy]-4-methylpentoxy]imino-oxidoazanium.

What is the SMILES notation for (Z)-[tert-butyl(methyl)amino]-[5-[1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxyethoxycarbonyloxy]-4-methylpentoxy]imino-oxidoazanium?

The canonical SMILES for (Z)-[tert-butyl(methyl)amino]-[5-[1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxyethoxycarbonyloxy]-4-methylpentoxy]imino-oxidoazanium is CCOc1nc2cccc(C(=O)OC(C)OC(=O)OCC(C)CCCO/N=[N+](\[O-])N(C)C(C)(C)C)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of (Z)-[tert-butyl(methyl)amino]-[5-[1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxyethoxycarbonyloxy]-4-methylpentoxy]imino-oxidoazanium?

The InChIKey is IYURPHPMFJBLCX-SWFRBWBNSA-N. The full InChI is InChI=1S/C38H47N9O8/c1-8-51-36-39-32-17-11-16-31(33(32)46(36)23-27-18-20-28(21-19-27)29-14-9-10-15-30(29)34-40-42-43-41-34)35(48)54-26(3)55-37(49)52-24-25(2)13-12-22-53-44-47(50)45(7)38(4,5)6/h9-11,14-21,25-26H,8,12-13,22-24H2,1-7H3,(H,40,41,42,43)/b47-44-.

What are the key properties of (Z)-[tert-butyl(methyl)amino]-[5-[1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxyethoxycarbonyloxy]-4-methylpentoxy]imino-oxidoazanium?

(Z)-[tert-butyl(methyl)amino]-[5-[1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxyethoxycarbonyloxy]-4-methylpentoxy]imino-oxidoazanium has a molecular weight of 757.85 g/mol, XLogP of 6.94, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-[tert-butyl(methyl)amino]-[5-[1-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxyethoxycarbonyloxy]-4-methylpentoxy]imino-oxidoazanium is sourced from PubChem (CID 58398667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).