[4-[5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazol-2-yl]-4-oxobutyl] nitrate

C26H26ClN7O5 — CID 143266904

About [4-[5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazol-2-yl]-4-oxobutyl] nitrate

[4-[5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazol-2-yl]-4-oxobutyl] nitrate (PubChem CID 143266904) has the molecular formula C26H26ClN7O5 and a molecular weight of 551.99 g/mol. Its IUPAC name is [4-[5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazol-2-yl]-4-oxobutyl] nitrate.

Molecular Properties

• Compound Name: [4-[5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazol-2-yl]-4-oxobutyl] nitrate
• PubChem CID: 143266904
• Molecular Formula: C26H26ClN7O5
• Molecular Weight: 551.99 g/mol
• Exact Mass: 551.17
• IUPAC Name: [4-[5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazol-2-yl]-4-oxobutyl] nitrate
• SMILES: CCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2-c2nnn(C(=O)CCCO[N+](=O)[O-])n2)cc1
• InChI: InChI=1S/C26H26ClN7O5/c1-2-3-9-23-28-25(27)22(17-35)32(23)16-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-29-31-33(30-26)24(36)10-6-15-39-34(37)38/h4-5,7-8,11-14,17H,2-3,6,9-10,15-16H2,1H3
• InChIKey: CBUNREGAZAYAHM-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 147.93 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.99
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 [4-[5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazol-2-yl]-4-oxobutyl] nitrate?

The IUPAC name of [4-[5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazol-2-yl]-4-oxobutyl] nitrate (CID 143266904) is [4-[5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazol-2-yl]-4-oxobutyl] nitrate.

What is the SMILES notation for [4-[5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazol-2-yl]-4-oxobutyl] nitrate?

The canonical SMILES for [4-[5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazol-2-yl]-4-oxobutyl] nitrate is CCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2-c2nnn(C(=O)CCCO[N+](=O)[O-])n2)cc1.

What is the InChIKey of [4-[5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazol-2-yl]-4-oxobutyl] nitrate?

The InChIKey is CBUNREGAZAYAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O5/c1-2-3-9-23-28-25(27)22(17-35)32(23)16-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-29-31-33(30-26)24(36)10-6-15-39-34(37)38/h4-5,7-8,11-14,17H,2-3,6,9-10,15-16H2,1H3.

What are the key properties of [4-[5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazol-2-yl]-4-oxobutyl] nitrate?

[4-[5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazol-2-yl]-4-oxobutyl] nitrate has a molecular weight of 551.99 g/mol, XLogP of 4.69, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazol-2-yl]-4-oxobutyl] nitrate is sourced from PubChem (CID 143266904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).