bis(4-nitrooxybutyl) 2-[2-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-oxoethyl]pentanedioate

C38H48N8O12 — CID 58165158

About bis(4-nitrooxybutyl) 2-[2-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-oxoethyl]pentanedioate

bis(4-nitrooxybutyl) 2-[2-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-oxoethyl]pentanedioate (PubChem CID 58165158) has the molecular formula C38H48N8O12 and a molecular weight of 808.85 g/mol. Its IUPAC name is bis(4-nitrooxybutyl) 2-[2-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-oxoethyl]pentanedioate.

Molecular Properties

• Compound Name: bis(4-nitrooxybutyl) 2-[2-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-oxoethyl]pentanedioate
• PubChem CID: 58165158
• Molecular Formula: C38H48N8O12
• Molecular Weight: 808.85 g/mol
• Exact Mass: 808.34
• IUPAC Name: bis(4-nitrooxybutyl) 2-[2-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-oxoethyl]pentanedioate
• SMILES: CCCc1nc(C(C)(C)O)c(C(=O)CC(CCC(=O)OCCCCO[N+](=O)[O-])C(=O)OCCCCO[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C38H48N8O12/c1-4-11-32-39-35(38(2,3)50)34(44(32)25-26-14-16-27(17-15-26)29-12-5-6-13-30(29)36-40-42-43-41-36)31(47)24-28(37(49)56-21-8-10-23-58-46(53)54)18-19-33(48)55-20-7-9-22-57-45(51)52/h5-6,12-17,28,50H,4,7-11,18-25H2,1-3H3,(H,40,41,42,43)
• InChIKey: QEHLUUWHXGGXHD-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 266.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.85
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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 bis(4-nitrooxybutyl) 2-[2-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-oxoethyl]pentanedioate?

The IUPAC name of bis(4-nitrooxybutyl) 2-[2-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-oxoethyl]pentanedioate (CID 58165158) is bis(4-nitrooxybutyl) 2-[2-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-oxoethyl]pentanedioate.

What is the SMILES notation for bis(4-nitrooxybutyl) 2-[2-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-oxoethyl]pentanedioate?

The canonical SMILES for bis(4-nitrooxybutyl) 2-[2-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-oxoethyl]pentanedioate is CCCc1nc(C(C)(C)O)c(C(=O)CC(CCC(=O)OCCCCO[N+](=O)[O-])C(=O)OCCCCO[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of bis(4-nitrooxybutyl) 2-[2-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-oxoethyl]pentanedioate?

The InChIKey is QEHLUUWHXGGXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N8O12/c1-4-11-32-39-35(38(2,3)50)34(44(32)25-26-14-16-27(17-15-26)29-12-5-6-13-30(29)36-40-42-43-41-36)31(47)24-28(37(49)56-21-8-10-23-58-46(53)54)18-19-33(48)55-20-7-9-22-57-45(51)52/h5-6,12-17,28,50H,4,7-11,18-25H2,1-3H3,(H,40,41,42,43).

What are the key properties of bis(4-nitrooxybutyl) 2-[2-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-oxoethyl]pentanedioate?

bis(4-nitrooxybutyl) 2-[2-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-oxoethyl]pentanedioate has a molecular weight of 808.85 g/mol, XLogP of 4.99, 26 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-nitrooxybutyl) 2-[2-[5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-oxoethyl]pentanedioate is sourced from PubChem (CID 58165158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).