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

C36H49N9O7 — CID 58398742

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

(Z)-[tert-butyl(methyl)amino]-[5-[1-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]oxyethoxycarbonyloxy]-4-methylpentoxy]imino-oxidoazanium (PubChem CID 58398742) has the molecular formula C36H49N9O7 and a molecular weight of 719.84 g/mol. Its IUPAC name is (Z)-[tert-butyl(methyl)amino]-[5-[1-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]oxyethoxycarbonyloxy]-4-methylpentoxy]imino-oxidoazanium.

Molecular Properties

• Compound Name: (Z)-[tert-butyl(methyl)amino]-[5-[1-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]oxyethoxycarbonyloxy]-4-methylpentoxy]imino-oxidoazanium
• PubChem CID: 58398742
• Molecular Formula: C36H49N9O7
• Molecular Weight: 719.84 g/mol
• Exact Mass: 719.38
• IUPAC Name: (Z)-[tert-butyl(methyl)amino]-[5-[1-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]oxyethoxycarbonyloxy]-4-methylpentoxy]imino-oxidoazanium
• SMILES: CCCCc1ncc(C(=O)OC(C)OC(=O)OCC(C)CCCO/N=[N+](\[O-])N(C)C(C)(C)C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C36H49N9O7/c1-8-9-16-32-37-22-31(44(32)23-27-17-19-28(20-18-27)29-14-10-11-15-30(29)33-38-40-41-39-33)34(46)51-26(3)52-35(47)49-24-25(2)13-12-21-50-42-45(48)43(7)36(4,5)6/h10-11,14-15,17-20,22,25-26H,8-9,12-13,16,21,23-24H2,1-7H3,(H,38,39,40,41)/b45-42-
• InChIKey: XNWYCWYXHDVJNR-BHYVKQBPSA-N
• XLogP: 6.73
• TPSA: 185.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.84
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]oxyethoxycarbonyloxy]-4-methylpentoxy]imino-oxidoazanium?

The IUPAC name of (Z)-[tert-butyl(methyl)amino]-[5-[1-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]oxyethoxycarbonyloxy]-4-methylpentoxy]imino-oxidoazanium (CID 58398742) is (Z)-[tert-butyl(methyl)amino]-[5-[1-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]oxyethoxycarbonyloxy]-4-methylpentoxy]imino-oxidoazanium.

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

The canonical SMILES for (Z)-[tert-butyl(methyl)amino]-[5-[1-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]oxyethoxycarbonyloxy]-4-methylpentoxy]imino-oxidoazanium is CCCCc1ncc(C(=O)OC(C)OC(=O)OCC(C)CCCO/N=[N+](\[O-])N(C)C(C)(C)C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is XNWYCWYXHDVJNR-BHYVKQBPSA-N. The full InChI is InChI=1S/C36H49N9O7/c1-8-9-16-32-37-22-31(44(32)23-27-17-19-28(20-18-27)29-14-10-11-15-30(29)33-38-40-41-39-33)34(46)51-26(3)52-35(47)49-24-25(2)13-12-21-50-42-45(48)43(7)36(4,5)6/h10-11,14-15,17-20,22,25-26H,8-9,12-13,16,21,23-24H2,1-7H3,(H,38,39,40,41)/b45-42-.

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

(Z)-[tert-butyl(methyl)amino]-[5-[1-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]oxyethoxycarbonyloxy]-4-methylpentoxy]imino-oxidoazanium has a molecular weight of 719.84 g/mol, XLogP of 6.73, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-[tert-butyl(methyl)amino]-[5-[1-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]oxyethoxycarbonyloxy]-4-methylpentoxy]imino-oxidoazanium is sourced from PubChem (CID 58398742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).