methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-1-oxidopyridin-1-ium-3-carboxylate

C47H41N7O3 — CID 10462794

About methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-1-oxidopyridin-1-ium-3-carboxylate

methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-1-oxidopyridin-1-ium-3-carboxylate (PubChem CID 10462794) has the molecular formula C47H41N7O3 and a molecular weight of 751.89 g/mol. Its IUPAC name is methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-1-oxidopyridin-1-ium-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-1-oxidopyridin-1-ium-3-carboxylate
• PubChem CID: 10462794
• Molecular Formula: C47H41N7O3
• Molecular Weight: 751.89 g/mol
• Exact Mass: 751.33
• IUPAC Name: methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-1-oxidopyridin-1-ium-3-carboxylate
• SMILES: CCCCc1nc(-c2c(C(=O)OC)ccc[n+]2[O-])cn1Cc1ccc(-c2ccc(-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C47H41N7O3/c1-3-4-22-43-48-42(44-41(46(55)57-2)21-14-31-53(44)56)33-52(43)32-34-23-25-35(26-24-34)36-27-29-37(30-28-36)45-49-50-51-54(45)47(38-15-8-5-9-16-38,39-17-10-6-11-18-39)40-19-12-7-13-20-40/h5-21,23-31,33H,3-4,22,32H2,1-2H3
• InChIKey: ARRIOLCUOTUILB-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 114.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.89
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-1-oxidopyridin-1-ium-3-carboxylate?

The IUPAC name of methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-1-oxidopyridin-1-ium-3-carboxylate (CID 10462794) is methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-1-oxidopyridin-1-ium-3-carboxylate.

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

The canonical SMILES for methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-1-oxidopyridin-1-ium-3-carboxylate is CCCCc1nc(-c2c(C(=O)OC)ccc[n+]2[O-])cn1Cc1ccc(-c2ccc(-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1.

What is the InChIKey of methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-1-oxidopyridin-1-ium-3-carboxylate?

The InChIKey is ARRIOLCUOTUILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41N7O3/c1-3-4-22-43-48-42(44-41(46(55)57-2)21-14-31-53(44)56)33-52(43)32-34-23-25-35(26-24-34)36-27-29-37(30-28-36)45-49-50-51-54(45)47(38-15-8-5-9-16-38,39-17-10-6-11-18-39)40-19-12-7-13-20-40/h5-21,23-31,33H,3-4,22,32H2,1-2H3.

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

methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-1-oxidopyridin-1-ium-3-carboxylate has a molecular weight of 751.89 g/mol, XLogP of 8.52, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-1-oxidopyridin-1-ium-3-carboxylate is sourced from PubChem (CID 10462794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).