2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium

C46H42N8O — CID 67778792

About 2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium

2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium (PubChem CID 67778792) has the molecular formula C46H42N8O and a molecular weight of 722.90 g/mol. Its IUPAC name is 2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium.

Molecular Properties

• Compound Name: 2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium
• PubChem CID: 67778792
• Molecular Formula: C46H42N8O
• Molecular Weight: 722.90 g/mol
• Exact Mass: 722.35
• IUPAC Name: 2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium
• SMILES: CCCCc1nc(-c2c(C)ncc(C)[n+]2[O-])cn1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C46H42N8O/c1-4-5-25-43-48-42(44-34(3)47-30-33(2)53(44)55)32-52(43)31-35-26-28-36(29-27-35)40-23-15-16-24-41(40)45-49-50-51-54(45)46(37-17-9-6-10-18-37,38-19-11-7-12-20-38)39-21-13-8-14-22-39/h6-24,26-30,32H,4-5,25,31H2,1-3H3
• InChIKey: DSTPRLNRMDKALI-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 101.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.90
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium?

The IUPAC name of 2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium (CID 67778792) is 2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium.

What is the SMILES notation for 2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium?

The canonical SMILES for 2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium is CCCCc1nc(-c2c(C)ncc(C)[n+]2[O-])cn1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium?

The InChIKey is DSTPRLNRMDKALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N8O/c1-4-5-25-43-48-42(44-34(3)47-30-33(2)53(44)55)32-52(43)31-35-26-28-36(29-27-35)40-23-15-16-24-41(40)45-49-50-51-54(45)46(37-17-9-6-10-18-37,38-19-11-7-12-20-38)39-21-13-8-14-22-39/h6-24,26-30,32H,4-5,25,31H2,1-3H3.

What are the key properties of 2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium?

2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium has a molecular weight of 722.90 g/mol, XLogP of 8.75, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-3,6-dimethyl-1-oxidopyrazin-1-ium is sourced from PubChem (CID 67778792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).