[(2R)-1-[(5S)-5,6-dinitrooxyhexoxy]-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C31H35ClN8O10 — CID 24962010

About [(2R)-1-[(5S)-5,6-dinitrooxyhexoxy]-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

[(2R)-1-[(5S)-5,6-dinitrooxyhexoxy]-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 24962010) has the molecular formula C31H35ClN8O10 and a molecular weight of 715.12 g/mol. Its IUPAC name is [(2R)-1-[(5S)-5,6-dinitrooxyhexoxy]-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-[(5S)-5,6-dinitrooxyhexoxy]-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 24962010
• Molecular Formula: C31H35ClN8O10
• Molecular Weight: 715.12 g/mol
• Exact Mass: 714.22
• IUPAC Name: [(2R)-1-[(5S)-5,6-dinitrooxyhexoxy]-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCCc1nc(Cl)c(C(=O)O[C@H](C)C(=O)OCCCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C31H35ClN8O10/c1-3-4-12-26-33-28(32)27(31(42)49-20(2)30(41)47-17-8-7-9-23(50-40(45)46)19-48-39(43)44)38(26)18-21-13-15-22(16-14-21)24-10-5-6-11-25(24)29-34-36-37-35-29/h5-6,10-11,13-16,20,23H,3-4,7-9,12,17-19H2,1-2H3,(H,34,35,36,37)/t20-,23+/m1/s1
• InChIKey: AGQGUWBGBVRFQO-OFNKIYASSA-N
• XLogP: 4.82
• TPSA: 229.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.12
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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 [(2R)-1-[(5S)-5,6-dinitrooxyhexoxy]-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of [(2R)-1-[(5S)-5,6-dinitrooxyhexoxy]-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 24962010) is [(2R)-1-[(5S)-5,6-dinitrooxyhexoxy]-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

What is the SMILES notation for [(2R)-1-[(5S)-5,6-dinitrooxyhexoxy]-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for [(2R)-1-[(5S)-5,6-dinitrooxyhexoxy]-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCCc1nc(Cl)c(C(=O)O[C@H](C)C(=O)OCCCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of [(2R)-1-[(5S)-5,6-dinitrooxyhexoxy]-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The InChIKey is AGQGUWBGBVRFQO-OFNKIYASSA-N. The full InChI is InChI=1S/C31H35ClN8O10/c1-3-4-12-26-33-28(32)27(31(42)49-20(2)30(41)47-17-8-7-9-23(50-40(45)46)19-48-39(43)44)38(26)18-21-13-15-22(16-14-21)24-10-5-6-11-25(24)29-34-36-37-35-29/h5-6,10-11,13-16,20,23H,3-4,7-9,12,17-19H2,1-2H3,(H,34,35,36,37)/t20-,23+/m1/s1.

What are the key properties of [(2R)-1-[(5S)-5,6-dinitrooxyhexoxy]-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

[(2R)-1-[(5S)-5,6-dinitrooxyhexoxy]-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 715.12 g/mol, XLogP of 4.82, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(5S)-5,6-dinitrooxyhexoxy]-1-oxopropan-2-yl] 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 24962010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).