1-[(5R)-5-nitrooxyhexoxy]carbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate

C50H50ClN7O8 — CID 87526571

About 1-[(5R)-5-nitrooxyhexoxy]carbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate

1-[(5R)-5-nitrooxyhexoxy]carbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate (PubChem CID 87526571) has the molecular formula C50H50ClN7O8 and a molecular weight of 912.44 g/mol. Its IUPAC name is 1-[(5R)-5-nitrooxyhexoxy]carbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: 1-[(5R)-5-nitrooxyhexoxy]carbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 87526571
• Molecular Formula: C50H50ClN7O8
• Molecular Weight: 912.44 g/mol
• Exact Mass: 911.34
• IUPAC Name: 1-[(5R)-5-nitrooxyhexoxy]carbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCCc1nc(Cl)c(C(=O)OC(C)OC(=O)OCCCC[C@@H](C)O[N+](=O)[O-])n1Cc1ccc(-c2ccccc2)c(-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C50H50ClN7O8/c1-4-5-29-44-52-46(51)45(48(59)64-36(3)65-49(60)63-32-19-18-20-35(2)66-58(61)62)56(44)34-37-30-31-42(38-21-10-6-11-22-38)43(33-37)47-53-54-55-57(47)50(39-23-12-7-13-24-39,40-25-14-8-15-26-40)41-27-16-9-17-28-41/h6-17,21-28,30-31,33,35-36H,4-5,18-20,29,32,34H2,1-3H3/t35-,36?/m1/s1
• InChIKey: CIUWEFJDMAADHR-RERZGLEZSA-N
• XLogP: 10.51
• TPSA: 175.62 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.44
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-nitrooxyhexoxy]carbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of 1-[(5R)-5-nitrooxyhexoxy]carbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate (CID 87526571) is 1-[(5R)-5-nitrooxyhexoxy]carbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate.

What is the SMILES notation for 1-[(5R)-5-nitrooxyhexoxy]carbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for 1-[(5R)-5-nitrooxyhexoxy]carbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate is CCCCc1nc(Cl)c(C(=O)OC(C)OC(=O)OCCCC[C@@H](C)O[N+](=O)[O-])n1Cc1ccc(-c2ccccc2)c(-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.

What is the InChIKey of 1-[(5R)-5-nitrooxyhexoxy]carbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate?

The InChIKey is CIUWEFJDMAADHR-RERZGLEZSA-N. The full InChI is InChI=1S/C50H50ClN7O8/c1-4-5-29-44-52-46(51)45(48(59)64-36(3)65-49(60)63-32-19-18-20-35(2)66-58(61)62)56(44)34-37-30-31-42(38-21-10-6-11-22-38)43(33-37)47-53-54-55-57(47)50(39-23-12-7-13-24-39,40-25-14-8-15-26-40)41-27-16-9-17-28-41/h6-17,21-28,30-31,33,35-36H,4-5,18-20,29,32,34H2,1-3H3/t35-,36?/m1/s1.

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

1-[(5R)-5-nitrooxyhexoxy]carbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 912.44 g/mol, XLogP of 10.51, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5R)-5-nitrooxyhexoxy]carbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(1-trityltetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 87526571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).