ethyl 2-butyl-5-chloro-3-[(5R)-5-nitrooxyhexoxy]carbonyloxy-3-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-3-ium-4-carboxylate

C50H51ClN7O8+ — CID 87526573

About ethyl 2-butyl-5-chloro-3-[(5R)-5-nitrooxyhexoxy]carbonyloxy-3-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-3-ium-4-carboxylate

ethyl 2-butyl-5-chloro-3-[(5R)-5-nitrooxyhexoxy]carbonyloxy-3-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-3-ium-4-carboxylate (PubChem CID 87526573) has the molecular formula C50H51ClN7O8+ and a molecular weight of 913.45 g/mol. Its IUPAC name is ethyl 2-butyl-5-chloro-3-[(5R)-5-nitrooxyhexoxy]carbonyloxy-3-[[4-phenyl-3-(1-trityltetrazol-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-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-3-ium-4-carboxylate
• PubChem CID: 87526573
• Molecular Formula: C50H51ClN7O8+
• Molecular Weight: 913.45 g/mol
• Exact Mass: 912.35
• IUPAC Name: ethyl 2-butyl-5-chloro-3-[(5R)-5-nitrooxyhexoxy]carbonyloxy-3-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-3-ium-4-carboxylate
• SMILES: CCCCC1=NC(Cl)=C(C(=O)OCC)[N+]1(Cc1ccc(-c2ccccc2)c(-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1)OC(=O)OCCCC[C@@H](C)O[N+](=O)[O-]
• InChI: InChI=1S/C50H51ClN7O8/c1-4-6-30-44-52-46(51)45(48(59)63-5-2)58(44,66-49(60)64-33-20-19-21-36(3)65-57(61)62)35-37-31-32-42(38-22-11-7-12-23-38)43(34-37)47-53-54-55-56(47)50(39-24-13-8-14-25-39,40-26-15-9-16-27-40)41-28-17-10-18-29-41/h7-18,22-29,31-32,34,36H,4-6,19-21,30,33,35H2,1-3H3/q+1/t36-,58?/m1/s1
• InChIKey: DUVTWRMVONVJBY-RFENVARKSA-N
• XLogP: 10.57
• TPSA: 170.16 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.45
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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-(1-trityltetrazol-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-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-3-ium-4-carboxylate (CID 87526573) is ethyl 2-butyl-5-chloro-3-[(5R)-5-nitrooxyhexoxy]carbonyloxy-3-[[4-phenyl-3-(1-trityltetrazol-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-(1-trityltetrazol-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-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-3-ium-4-carboxylate is CCCCC1=NC(Cl)=C(C(=O)OCC)[N+]1(Cc1ccc(-c2ccccc2)c(-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)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-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-3-ium-4-carboxylate?

The InChIKey is DUVTWRMVONVJBY-RFENVARKSA-N. The full InChI is InChI=1S/C50H51ClN7O8/c1-4-6-30-44-52-46(51)45(48(59)63-5-2)58(44,66-49(60)64-33-20-19-21-36(3)65-57(61)62)35-37-31-32-42(38-22-11-7-12-23-38)43(34-37)47-53-54-55-56(47)50(39-24-13-8-14-25-39,40-26-15-9-16-27-40)41-28-17-10-18-29-41/h7-18,22-29,31-32,34,36H,4-6,19-21,30,33,35H2,1-3H3/q+1/t36-,58?/m1/s1.

What are the key properties of ethyl 2-butyl-5-chloro-3-[(5R)-5-nitrooxyhexoxy]carbonyloxy-3-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-3-ium-4-carboxylate?

ethyl 2-butyl-5-chloro-3-[(5R)-5-nitrooxyhexoxy]carbonyloxy-3-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-3-ium-4-carboxylate has a molecular weight of 913.45 g/mol, XLogP of 10.57, 21 rotatable bonds, 0 hydrogen bond donors, and 13 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-(1-trityltetrazol-5-yl)phenyl]methyl]imidazol-3-ium-4-carboxylate is sourced from PubChem (CID 87526573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).