[(6S)-6-methyl-7-nitrooxyheptyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C30H36ClN7O5 — CID 59370640

About [(6S)-6-methyl-7-nitrooxyheptyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

[(6S)-6-methyl-7-nitrooxyheptyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 59370640) has the molecular formula C30H36ClN7O5 and a molecular weight of 610.12 g/mol. Its IUPAC name is [(6S)-6-methyl-7-nitrooxyheptyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: [(6S)-6-methyl-7-nitrooxyheptyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 59370640
• Molecular Formula: C30H36ClN7O5
• Molecular Weight: 610.12 g/mol
• Exact Mass: 609.25
• IUPAC Name: [(6S)-6-methyl-7-nitrooxyheptyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCCc1nc(Cl)c(C(=O)OCCCCC[C@H](C)CO[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C30H36ClN7O5/c1-3-4-13-26-32-28(31)27(30(39)42-18-9-5-6-10-21(2)20-43-38(40)41)37(26)19-22-14-16-23(17-15-22)24-11-7-8-12-25(24)29-33-35-36-34-29/h7-8,11-12,14-17,21H,3-6,9-10,13,18-20H2,1-2H3,(H,33,34,35,36)/t21-/m0/s1
• InChIKey: NSQMKJGXRALJAW-NRFANRHFSA-N
• XLogP: 6.34
• TPSA: 150.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.12
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [(6S)-6-methyl-7-nitrooxyheptyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of [(6S)-6-methyl-7-nitrooxyheptyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 59370640) is [(6S)-6-methyl-7-nitrooxyheptyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

What is the SMILES notation for [(6S)-6-methyl-7-nitrooxyheptyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for [(6S)-6-methyl-7-nitrooxyheptyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCCc1nc(Cl)c(C(=O)OCCCCC[C@H](C)CO[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of [(6S)-6-methyl-7-nitrooxyheptyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The InChIKey is NSQMKJGXRALJAW-NRFANRHFSA-N. The full InChI is InChI=1S/C30H36ClN7O5/c1-3-4-13-26-32-28(31)27(30(39)42-18-9-5-6-10-21(2)20-43-38(40)41)37(26)19-22-14-16-23(17-15-22)24-11-7-8-12-25(24)29-33-35-36-34-29/h7-8,11-12,14-17,21H,3-6,9-10,13,18-20H2,1-2H3,(H,33,34,35,36)/t21-/m0/s1.

What are the key properties of [(6S)-6-methyl-7-nitrooxyheptyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

[(6S)-6-methyl-7-nitrooxyheptyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 610.12 g/mol, XLogP of 6.34, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S)-6-methyl-7-nitrooxyheptyl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 59370640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).