3-(2-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-3-ium-4-carboxylate

C52H48N6O6 — CID 87119503

IUPAC3-(2-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-3-ium-4-carboxylate
SMILESCCOC1=Nc2cccc(C(=O)[O-])c2[N+]1(CCOC(=O)OC1CCCCC1)Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C52H48N6O6/c1-2-62-50-53-46-29-17-28-45(49(59)60)47(46)58(50,34-35-63-51(61)64-42-24-13-6-14-25-42)36-37-30-32-38(33-31-37)43-26-15-16-27-44(43)48-54-55-56-57(48)52(39-18-7-3-8-19-39,40-20-9-4-10-21-40)41-22-11-5-12-23-41/h3-5,7-12,15-23,26-33,42H,2,6,13-14,24-25,34-36H2,1H3
InChIKeyNXPDMFMUQGOUET-UHFFFAOYSA-N
MW852.99 g/mol
LogP9.24
Rot. Bonds14

About 3-(2-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-3-ium-4-carboxylate

3-(2-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-3-ium-4-carboxylate (PubChem CID 87119503) has the molecular formula C52H48N6O6 and a molecular weight of 852.99 g/mol. Its IUPAC name is 3-(2-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-3-ium-4-carboxylate.

Molecular Properties

Compound Name3-(2-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-3-ium-4-carboxylate
PubChem CID87119503
Molecular FormulaC52H48N6O6
Molecular Weight852.99 g/mol
Exact Mass852.36
IUPAC Name3-(2-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-3-ium-4-carboxylate
SMILESCCOC1=Nc2cccc(C(=O)[O-])c2[N+]1(CCOC(=O)OC1CCCCC1)Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C52H48N6O6/c1-2-62-50-53-46-29-17-28-45(49(59)60)47(46)58(50,34-35-63-51(61)64-42-24-13-6-14-25-42)36-37-30-32-38(33-31-37)43-26-15-16-27-44(43)48-54-55-56-57(48)52(39-18-7-3-8-19-39,40-20-9-4-10-21-40)41-22-11-5-12-23-41/h3-5,7-12,15-23,26-33,42H,2,6,13-14,24-25,34-36H2,1H3
InChIKeyNXPDMFMUQGOUET-UHFFFAOYSA-N
XLogP9.24
TPSA140.85 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.99
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 3-(2-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-3-ium-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-3-ium-4-carboxylate?
The IUPAC name of 3-(2-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-3-ium-4-carboxylate (CID 87119503) is 3-(2-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-3-ium-4-carboxylate.
What is the SMILES notation for 3-(2-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-3-ium-4-carboxylate?
The canonical SMILES for 3-(2-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-3-ium-4-carboxylate is CCOC1=Nc2cccc(C(=O)[O-])c2[N+]1(CCOC(=O)OC1CCCCC1)Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-(2-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-3-ium-4-carboxylate?
The InChIKey is NXPDMFMUQGOUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48N6O6/c1-2-62-50-53-46-29-17-28-45(49(59)60)47(46)58(50,34-35-63-51(61)64-42-24-13-6-14-25-42)36-37-30-32-38(33-31-37)43-26-15-16-27-44(43)48-54-55-56-57(48)52(39-18-7-3-8-19-39,40-20-9-4-10-21-40)41-22-11-5-12-23-41/h3-5,7-12,15-23,26-33,42H,2,6,13-14,24-25,34-36H2,1H3.
What are the key properties of 3-(2-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-3-ium-4-carboxylate?
3-(2-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-3-ium-4-carboxylate has a molecular weight of 852.99 g/mol, XLogP of 9.24, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexyloxycarbonyloxyethyl)-2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-3-ium-4-carboxylate is sourced from PubChem (CID 87119503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).