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

C47H41N7O3 — CID 10372902

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

methyl 5-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-1-oxidopyridin-1-ium-3-carboxylate (PubChem CID 10372902) has the molecular formula C47H41N7O3 and a molecular weight of 751.89 g/mol. Its IUPAC name is methyl 5-[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 5-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-1-oxidopyridin-1-ium-3-carboxylate
• PubChem CID: 10372902
• Molecular Formula: C47H41N7O3
• Molecular Weight: 751.89 g/mol
• Exact Mass: 751.33
• IUPAC Name: methyl 5-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-1-oxidopyridin-1-ium-3-carboxylate
• SMILES: CCCCc1nc(-c2cc(C(=O)OC)c[n+]([O-])c2)cn1Cc1ccc(-c2ccc(-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C47H41N7O3/c1-3-4-20-44-48-43(38-29-39(46(55)57-2)32-53(56)31-38)33-52(44)30-34-21-23-35(24-22-34)36-25-27-37(28-26-36)45-49-50-51-54(45)47(40-14-8-5-9-15-40,41-16-10-6-11-17-41)42-18-12-7-13-19-42/h5-19,21-29,31-33H,3-4,20,30H2,1-2H3
• InChIKey: DWCKVHSTZATAER-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 5-[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 5-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-1-oxidopyridin-1-ium-3-carboxylate (CID 10372902) is methyl 5-[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 5-[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 5-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-1-oxidopyridin-1-ium-3-carboxylate is CCCCc1nc(-c2cc(C(=O)OC)c[n+]([O-])c2)cn1Cc1ccc(-c2ccc(-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1.

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

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

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

methyl 5-[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 5-[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 10372902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).