(5,7-dinitrooxy-1-propanoyloxyheptyl) 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C32H37ClN8O10 — CID 24960915

About (5,7-dinitrooxy-1-propanoyloxyheptyl) 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

(5,7-dinitrooxy-1-propanoyloxyheptyl) 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 24960915) has the molecular formula C32H37ClN8O10 and a molecular weight of 729.15 g/mol. Its IUPAC name is (5,7-dinitrooxy-1-propanoyloxyheptyl) 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: (5,7-dinitrooxy-1-propanoyloxyheptyl) 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 24960915
• Molecular Formula: C32H37ClN8O10
• Molecular Weight: 729.15 g/mol
• Exact Mass: 728.23
• IUPAC Name: (5,7-dinitrooxy-1-propanoyloxyheptyl) 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCCc1nc(Cl)c(C(=O)OC(CCCC(CCO[N+](=O)[O-])O[N+](=O)[O-])OC(=O)CC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C32H37ClN8O10/c1-3-5-12-26-34-30(33)29(32(43)50-28(49-27(42)4-2)13-8-9-23(51-41(46)47)18-19-48-40(44)45)39(26)20-21-14-16-22(17-15-21)24-10-6-7-11-25(24)31-35-37-38-36-31/h6-7,10-11,14-17,23,28H,3-5,8-9,12-13,18-20H2,1-2H3,(H,35,36,37,38)
• InChIKey: GPVICLNCICEOGX-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 229.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.15
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5,7-dinitrooxy-1-propanoyloxyheptyl) 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of (5,7-dinitrooxy-1-propanoyloxyheptyl) 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 24960915) is (5,7-dinitrooxy-1-propanoyloxyheptyl) 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

What is the SMILES notation for (5,7-dinitrooxy-1-propanoyloxyheptyl) 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for (5,7-dinitrooxy-1-propanoyloxyheptyl) 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCCc1nc(Cl)c(C(=O)OC(CCCC(CCO[N+](=O)[O-])O[N+](=O)[O-])OC(=O)CC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of (5,7-dinitrooxy-1-propanoyloxyheptyl) 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The InChIKey is GPVICLNCICEOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN8O10/c1-3-5-12-26-34-30(33)29(32(43)50-28(49-27(42)4-2)13-8-9-23(51-41(46)47)18-19-48-40(44)45)39(26)20-21-14-16-22(17-15-21)24-10-6-7-11-25(24)31-35-37-38-36-31/h6-7,10-11,14-17,23,28H,3-5,8-9,12-13,18-20H2,1-2H3,(H,35,36,37,38).

What are the key properties of (5,7-dinitrooxy-1-propanoyloxyheptyl) 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

(5,7-dinitrooxy-1-propanoyloxyheptyl) 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 729.15 g/mol, XLogP of 5.56, 21 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (5,7-dinitrooxy-1-propanoyloxyheptyl) 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 24960915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).