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

IUPACmethyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-1-oxidopyridin-1-ium-3-carboxylate
SMILESCCCCc1nc(-c2c(C(=O)OC)ccc[n+]2[O-])cn1Cc1ccc(-c2ccc(-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=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
InChIKeyARRIOLCUOTUILB-UHFFFAOYSA-N
MW751.89 g/mol
LogP8.52
Rot. Bonds13

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 Namemethyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-1-oxidopyridin-1-ium-3-carboxylate
PubChem CID10462794
Molecular FormulaC47H41N7O3
Molecular Weight751.89 g/mol
Exact Mass751.33
IUPAC Namemethyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-1-oxidopyridin-1-ium-3-carboxylate
SMILESCCCCc1nc(-c2c(C(=O)OC)ccc[n+]2[O-])cn1Cc1ccc(-c2ccc(-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=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
InChIKeyARRIOLCUOTUILB-UHFFFAOYSA-N
XLogP8.52
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.89
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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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).