2-(2-nitrooxyethylsulfanyl)ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C28H33N7O6S — CID 11330829

About 2-(2-nitrooxyethylsulfanyl)ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

2-(2-nitrooxyethylsulfanyl)ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 11330829) has the molecular formula C28H33N7O6S and a molecular weight of 595.68 g/mol. Its IUPAC name is 2-(2-nitrooxyethylsulfanyl)ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: 2-(2-nitrooxyethylsulfanyl)ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 11330829
• Molecular Formula: C28H33N7O6S
• Molecular Weight: 595.68 g/mol
• Exact Mass: 595.22
• IUPAC Name: 2-(2-nitrooxyethylsulfanyl)ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCc1nc(C(C)(C)O)c(C(=O)OCCSCCO[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C28H33N7O6S/c1-4-7-23-29-25(28(2,3)37)24(27(36)40-14-16-42-17-15-41-35(38)39)34(23)18-19-10-12-20(13-11-19)21-8-5-6-9-22(21)26-30-32-33-31-26/h5-6,8-13,37H,4,7,14-18H2,1-3H3,(H,30,31,32,33)
• InChIKey: UKXOBGYHRGTLIV-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 171.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.68
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 2-(2-nitrooxyethylsulfanyl)ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of 2-(2-nitrooxyethylsulfanyl)ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 11330829) is 2-(2-nitrooxyethylsulfanyl)ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

What is the SMILES notation for 2-(2-nitrooxyethylsulfanyl)ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for 2-(2-nitrooxyethylsulfanyl)ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCc1nc(C(C)(C)O)c(C(=O)OCCSCCO[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 2-(2-nitrooxyethylsulfanyl)ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The InChIKey is UKXOBGYHRGTLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O6S/c1-4-7-23-29-25(28(2,3)37)24(27(36)40-14-16-42-17-15-41-35(38)39)34(23)18-19-10-12-20(13-11-19)21-8-5-6-9-22(21)26-30-32-33-31-26/h5-6,8-13,37H,4,7,14-18H2,1-3H3,(H,30,31,32,33).

What are the key properties of 2-(2-nitrooxyethylsulfanyl)ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

2-(2-nitrooxyethylsulfanyl)ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 595.68 g/mol, XLogP of 4.06, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-nitrooxyethylsulfanyl)ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 11330829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).