4-nitrooxybutyl 5-(2-hydroxypropan-2-yl)-3-[[4-[2-[2-[1-[3-(nitrooxymethyl)phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate

C38H42N8O12 — CID 143266890

About 4-nitrooxybutyl 5-(2-hydroxypropan-2-yl)-3-[[4-[2-[2-[1-[3-(nitrooxymethyl)phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate

4-nitrooxybutyl 5-(2-hydroxypropan-2-yl)-3-[[4-[2-[2-[1-[3-(nitrooxymethyl)phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate (PubChem CID 143266890) has the molecular formula C38H42N8O12 and a molecular weight of 802.80 g/mol. Its IUPAC name is 4-nitrooxybutyl 5-(2-hydroxypropan-2-yl)-3-[[4-[2-[2-[1-[3-(nitrooxymethyl)phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate.

Molecular Properties

• Compound Name: 4-nitrooxybutyl 5-(2-hydroxypropan-2-yl)-3-[[4-[2-[2-[1-[3-(nitrooxymethyl)phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate
• PubChem CID: 143266890
• Molecular Formula: C38H42N8O12
• Molecular Weight: 802.80 g/mol
• Exact Mass: 802.29
• IUPAC Name: 4-nitrooxybutyl 5-(2-hydroxypropan-2-yl)-3-[[4-[2-[2-[1-[3-(nitrooxymethyl)phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate
• SMILES: CCCc1nc(C(C)(C)O)c(C(=O)OCCCCO[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn(C(C)OC(=O)Oc3cccc(CO[N+](=O)[O-])c3)n2)cc1
• InChI: InChI=1S/C38H42N8O12/c1-5-11-32-39-34(38(3,4)49)33(36(47)54-20-8-9-21-55-45(50)51)43(32)23-26-16-18-28(19-17-26)30-14-6-7-15-31(30)35-40-42-44(41-35)25(2)57-37(48)58-29-13-10-12-27(22-29)24-56-46(52)53/h6-7,10,12-19,22,25,49H,5,8-9,11,20-21,23-24H2,1-4H3
• InChIKey: XCOHYYHFGYLMJP-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 248.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.80
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 5-(2-hydroxypropan-2-yl)-3-[[4-[2-[2-[1-[3-(nitrooxymethyl)phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate?

The IUPAC name of 4-nitrooxybutyl 5-(2-hydroxypropan-2-yl)-3-[[4-[2-[2-[1-[3-(nitrooxymethyl)phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate (CID 143266890) is 4-nitrooxybutyl 5-(2-hydroxypropan-2-yl)-3-[[4-[2-[2-[1-[3-(nitrooxymethyl)phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate.

What is the SMILES notation for 4-nitrooxybutyl 5-(2-hydroxypropan-2-yl)-3-[[4-[2-[2-[1-[3-(nitrooxymethyl)phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate?

The canonical SMILES for 4-nitrooxybutyl 5-(2-hydroxypropan-2-yl)-3-[[4-[2-[2-[1-[3-(nitrooxymethyl)phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate is CCCc1nc(C(C)(C)O)c(C(=O)OCCCCO[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn(C(C)OC(=O)Oc3cccc(CO[N+](=O)[O-])c3)n2)cc1.

What is the InChIKey of 4-nitrooxybutyl 5-(2-hydroxypropan-2-yl)-3-[[4-[2-[2-[1-[3-(nitrooxymethyl)phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate?

The InChIKey is XCOHYYHFGYLMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N8O12/c1-5-11-32-39-34(38(3,4)49)33(36(47)54-20-8-9-21-55-45(50)51)43(32)23-26-16-18-28(19-17-26)30-14-6-7-15-31(30)35-40-42-44(41-35)25(2)57-37(48)58-29-13-10-12-27(22-29)24-56-46(52)53/h6-7,10,12-19,22,25,49H,5,8-9,11,20-21,23-24H2,1-4H3.

What are the key properties of 4-nitrooxybutyl 5-(2-hydroxypropan-2-yl)-3-[[4-[2-[2-[1-[3-(nitrooxymethyl)phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate?

4-nitrooxybutyl 5-(2-hydroxypropan-2-yl)-3-[[4-[2-[2-[1-[3-(nitrooxymethyl)phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate has a molecular weight of 802.80 g/mol, XLogP of 6.02, 20 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitrooxybutyl 5-(2-hydroxypropan-2-yl)-3-[[4-[2-[2-[1-[3-(nitrooxymethyl)phenoxy]carbonyloxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylate is sourced from PubChem (CID 143266890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).