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

IUPACmethyl 5-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-1-oxidopyridin-1-ium-3-carboxylate
SMILESCCCCc1nc(-c2cc(C(=O)OC)c[n+]([O-])c2)cn1Cc1ccc(-c2ccc(-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=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
InChIKeyDWCKVHSTZATAER-UHFFFAOYSA-N
MW751.89 g/mol
LogP8.52
Rot. Bonds13

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 Namemethyl 5-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-1-oxidopyridin-1-ium-3-carboxylate
PubChem CID10372902
Molecular FormulaC47H41N7O3
Molecular Weight751.89 g/mol
Exact Mass751.33
IUPAC Namemethyl 5-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-1-oxidopyridin-1-ium-3-carboxylate
SMILESCCCCc1nc(-c2cc(C(=O)OC)c[n+]([O-])c2)cn1Cc1ccc(-c2ccc(-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=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
InChIKeyDWCKVHSTZATAER-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 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).