1-[(5S)-5-nitrooxyheptanoyl]oxyethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C31H36ClN7O7 — CID 89057501

About 1-[(5S)-5-nitrooxyheptanoyl]oxyethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

1-[(5S)-5-nitrooxyheptanoyl]oxyethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 89057501) has the molecular formula C31H36ClN7O7 and a molecular weight of 654.12 g/mol. Its IUPAC name is 1-[(5S)-5-nitrooxyheptanoyl]oxyethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: 1-[(5S)-5-nitrooxyheptanoyl]oxyethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 89057501
• Molecular Formula: C31H36ClN7O7
• Molecular Weight: 654.12 g/mol
• Exact Mass: 653.24
• IUPAC Name: 1-[(5S)-5-nitrooxyheptanoyl]oxyethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCCc1nc(Cl)c(C(=O)OC(C)OC(=O)CCC[C@H](CC)O[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C31H36ClN7O7/c1-4-6-13-26-33-29(32)28(31(41)45-20(3)44-27(40)14-9-10-23(5-2)46-39(42)43)38(26)19-21-15-17-22(18-16-21)24-11-7-8-12-25(24)30-34-36-37-35-30/h7-8,11-12,15-18,20,23H,4-6,9-10,13-14,19H2,1-3H3,(H,34,35,36,37)/t20?,23-/m0/s1
• InChIKey: IJTGGAUNMPHCRC-AKRCKQFNSA-N
• XLogP: 5.98
• TPSA: 177.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.12
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 1-[(5S)-5-nitrooxyheptanoyl]oxyethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of 1-[(5S)-5-nitrooxyheptanoyl]oxyethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 89057501) is 1-[(5S)-5-nitrooxyheptanoyl]oxyethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

What is the SMILES notation for 1-[(5S)-5-nitrooxyheptanoyl]oxyethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for 1-[(5S)-5-nitrooxyheptanoyl]oxyethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCCc1nc(Cl)c(C(=O)OC(C)OC(=O)CCC[C@H](CC)O[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 1-[(5S)-5-nitrooxyheptanoyl]oxyethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The InChIKey is IJTGGAUNMPHCRC-AKRCKQFNSA-N. The full InChI is InChI=1S/C31H36ClN7O7/c1-4-6-13-26-33-29(32)28(31(41)45-20(3)44-27(40)14-9-10-23(5-2)46-39(42)43)38(26)19-21-15-17-22(18-16-21)24-11-7-8-12-25(24)30-34-36-37-35-30/h7-8,11-12,15-18,20,23H,4-6,9-10,13-14,19H2,1-3H3,(H,34,35,36,37)/t20?,23-/m0/s1.

What are the key properties of 1-[(5S)-5-nitrooxyheptanoyl]oxyethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

1-[(5S)-5-nitrooxyheptanoyl]oxyethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 654.12 g/mol, XLogP of 5.98, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S)-5-nitrooxyheptanoyl]oxyethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 89057501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).