ethyl 2-butyl-5-chloro-3-[(5R)-5-nitrooxyhexoxy]carbonyloxy-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-3-ium-4-carboxylate

C31H37ClN7O8+ — CID 87526706

About ethyl 2-butyl-5-chloro-3-[(5R)-5-nitrooxyhexoxy]carbonyloxy-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-3-ium-4-carboxylate

ethyl 2-butyl-5-chloro-3-[(5R)-5-nitrooxyhexoxy]carbonyloxy-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-3-ium-4-carboxylate (PubChem CID 87526706) has the molecular formula C31H37ClN7O8+ and a molecular weight of 671.13 g/mol. Its IUPAC name is ethyl 2-butyl-5-chloro-3-[(5R)-5-nitrooxyhexoxy]carbonyloxy-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-3-ium-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-butyl-5-chloro-3-[(5R)-5-nitrooxyhexoxy]carbonyloxy-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-3-ium-4-carboxylate
• PubChem CID: 87526706
• Molecular Formula: C31H37ClN7O8+
• Molecular Weight: 671.13 g/mol
• Exact Mass: 670.24
• IUPAC Name: ethyl 2-butyl-5-chloro-3-[(5R)-5-nitrooxyhexoxy]carbonyloxy-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-3-ium-4-carboxylate
• SMILES: CCCCC1=NC(Cl)=C(C(=O)OCC)[N+]1(Cc1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1)OC(=O)OCCCC[C@@H](C)O[N+](=O)[O-]
• InChI: InChI=1S/C31H37ClN7O8/c1-4-6-15-26-33-28(32)27(30(40)44-5-2)39(26,47-31(41)45-18-11-10-12-21(3)46-38(42)43)20-22-16-17-24(23-13-8-7-9-14-23)25(19-22)29-34-36-37-35-29/h7-9,13-14,16-17,19,21H,4-6,10-12,15,18,20H2,1-3H3,(H,34,35,36,37)/q+1/t21-,39?/m1/s1
• InChIKey: YULBAQHODOPDDI-KIQDXCFYSA-N
• XLogP: 6.26
• TPSA: 181.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.13
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-5-chloro-3-[(5R)-5-nitrooxyhexoxy]carbonyloxy-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-3-ium-4-carboxylate?

The IUPAC name of ethyl 2-butyl-5-chloro-3-[(5R)-5-nitrooxyhexoxy]carbonyloxy-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-3-ium-4-carboxylate (CID 87526706) is ethyl 2-butyl-5-chloro-3-[(5R)-5-nitrooxyhexoxy]carbonyloxy-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-3-ium-4-carboxylate.

What is the SMILES notation for ethyl 2-butyl-5-chloro-3-[(5R)-5-nitrooxyhexoxy]carbonyloxy-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-3-ium-4-carboxylate?

The canonical SMILES for ethyl 2-butyl-5-chloro-3-[(5R)-5-nitrooxyhexoxy]carbonyloxy-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-3-ium-4-carboxylate is CCCCC1=NC(Cl)=C(C(=O)OCC)[N+]1(Cc1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1)OC(=O)OCCCC[C@@H](C)O[N+](=O)[O-].

What is the InChIKey of ethyl 2-butyl-5-chloro-3-[(5R)-5-nitrooxyhexoxy]carbonyloxy-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-3-ium-4-carboxylate?

The InChIKey is YULBAQHODOPDDI-KIQDXCFYSA-N. The full InChI is InChI=1S/C31H37ClN7O8/c1-4-6-15-26-33-28(32)27(30(40)44-5-2)39(26,47-31(41)45-18-11-10-12-21(3)46-38(42)43)20-22-16-17-24(23-13-8-7-9-14-23)25(19-22)29-34-36-37-35-29/h7-9,13-14,16-17,19,21H,4-6,10-12,15,18,20H2,1-3H3,(H,34,35,36,37)/q+1/t21-,39?/m1/s1.

What are the key properties of ethyl 2-butyl-5-chloro-3-[(5R)-5-nitrooxyhexoxy]carbonyloxy-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-3-ium-4-carboxylate?

ethyl 2-butyl-5-chloro-3-[(5R)-5-nitrooxyhexoxy]carbonyloxy-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-3-ium-4-carboxylate has a molecular weight of 671.13 g/mol, XLogP of 6.26, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-butyl-5-chloro-3-[(5R)-5-nitrooxyhexoxy]carbonyloxy-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-3-ium-4-carboxylate is sourced from PubChem (CID 87526706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).