methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methyl-1-oxidopyridin-1-ium-3-carboxylate

C48H43N7O3 — CID 10372993

About methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methyl-1-oxidopyridin-1-ium-3-carboxylate

methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methyl-1-oxidopyridin-1-ium-3-carboxylate (PubChem CID 10372993) has the molecular formula C48H43N7O3 and a molecular weight of 765.92 g/mol. Its IUPAC name is methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methyl-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]-6-methyl-1-oxidopyridin-1-ium-3-carboxylate
• PubChem CID: 10372993
• Molecular Formula: C48H43N7O3
• Molecular Weight: 765.92 g/mol
• Exact Mass: 765.34
• IUPAC Name: methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methyl-1-oxidopyridin-1-ium-3-carboxylate
• SMILES: CCCCc1nc(-c2c(C(=O)OC)ccc(C)[n+]2[O-])cn1Cc1ccc(-c2ccc(-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C48H43N7O3/c1-4-5-21-44-49-43(45-42(47(56)58-3)31-22-34(2)54(45)57)33-53(44)32-35-23-25-36(26-24-35)37-27-29-38(30-28-37)46-50-51-52-55(46)48(39-15-9-6-10-16-39,40-17-11-7-12-18-40)41-19-13-8-14-20-41/h6-20,22-31,33H,4-5,21,32H2,1-3H3
• InChIKey: ZIUVKZDSAYNBTK-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 114.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.92
LogP ≤ 5	8.83
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]-6-methyl-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]-6-methyl-1-oxidopyridin-1-ium-3-carboxylate (CID 10372993) is methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methyl-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]-6-methyl-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]-6-methyl-1-oxidopyridin-1-ium-3-carboxylate is CCCCc1nc(-c2c(C(=O)OC)ccc(C)[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]-6-methyl-1-oxidopyridin-1-ium-3-carboxylate?

The InChIKey is ZIUVKZDSAYNBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43N7O3/c1-4-5-21-44-49-43(45-42(47(56)58-3)31-22-34(2)54(45)57)33-53(44)32-35-23-25-36(26-24-35)37-27-29-38(30-28-37)46-50-51-52-55(46)48(39-15-9-6-10-16-39,40-17-11-7-12-18-40)41-19-13-8-14-20-41/h6-20,22-31,33H,4-5,21,32H2,1-3H3.

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

methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-6-methyl-1-oxidopyridin-1-ium-3-carboxylate has a molecular weight of 765.92 g/mol, XLogP of 8.83, 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]-6-methyl-1-oxidopyridin-1-ium-3-carboxylate is sourced from PubChem (CID 10372993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).