benzyl-[2-[5-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyethyl]-dimethylazanium;1-O-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 5-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate;1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,4,4-tetramethylpentanedioate;bromide

C191H241BrN2O40S4 — CID 159149250

About benzyl-[2-[5-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyethyl]-dimethylazanium;1-O-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 5-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate;1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,4,4-tetramethylpentanedioate;bromide

benzyl-[2-[5-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyethyl]-dimethylazanium;1-O-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 5-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate;1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,4,4-tetramethylpentanedioate;bromide (PubChem CID 159149250) has the molecular formula C191H241BrN2O40S4 and a molecular weight of 3413.17 g/mol. Its IUPAC name is benzyl-[2-[5-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyethyl]-dimethylazanium;1-O-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 5-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate;1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,4,4-tetramethylpentanedioate;bromide.

Molecular Properties

• Compound Name: benzyl-[2-[5-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyethyl]-dimethylazanium;1-O-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 5-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate;1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,4,4-tetramethylpentanedioate;bromide
• PubChem CID: 159149250
• Molecular Formula: C191H241BrN2O40S4
• Molecular Weight: 3413.17 g/mol
• Exact Mass: 3409.50
• IUPAC Name: benzyl-[2-[5-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyethyl]-dimethylazanium;1-O-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 5-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate;1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,4,4-tetramethylpentanedioate;bromide
• SMILES: CC(C)(CC(C)(C)C(=O)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(C)C)cc5)cc4)cc3)cc2)cc1)C(=O)OCC[N+](C)(C)Cc1ccccc1.CN(C)CCOC(=O)C(C)(C)CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)cc1.COCCOC(=O)C(C)(C)CC(C)(C)C(=O)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(C)C)cc5)cc4)cc3)cc2)cc1.COCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C(C)(C)CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)cc1.[Br-]
• InChI: InChI=1S/C57H66NO8S.C50H74O16S.C49H56O9S.C35H45NO7S.BrH/c1-54(2,3)42-17-23-45(24-18-42)64-47-29-33-50(34-30-47)67(61,62)51-35-31-48(32-36-51)65-46-25-19-43(20-26-46)57(8,9)44-21-27-49(28-22-44)66-53(60)56(6,7)40-55(4,5)52(59)63-38-37-58(10,11)39-41-15-13-12-14-16-41;1-48(2,3)40-9-11-41(12-10-40)65-42-13-17-44(18-14-42)67(53,54)45-19-15-43(16-20-45)66-47(52)50(6,7)39-49(4,5)46(51)64-38-37-63-36-35-62-34-33-61-32-31-60-30-29-59-28-27-58-26-25-57-24-23-56-22-21-55-8;1-46(2,3)34-11-17-37(18-12-34)56-39-23-27-42(28-24-39)59(52,53)43-29-25-40(26-30-43)57-38-19-13-35(14-20-38)49(8,9)36-15-21-41(22-16-36)58-45(51)48(6,7)33-47(4,5)44(50)55-32-31-54-10;1-33(2,3)25-10-12-26(13-11-25)42-27-14-18-29(19-15-27)44(39,40)30-20-16-28(17-21-30)43-32(38)35(6,7)24-34(4,5)31(37)41-23-22-36(8)9;/h12-36H,37-40H2,1-11H3;9-20H,21-39H2,1-8H3;11-30H,31-33H2,1-10H3;10-21H,22-24H2,1-9H3;1H/q+1;;;;/p-1
• InChIKey: DZLWYMXKYLBSHW-UHFFFAOYSA-M
• XLogP: 35.51
• TPSA: 497.88 Ų
• H-Bond Acceptors: 41
• Rotatable Bonds: 82
• Heavy Atoms: 238
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3413.17
LogP ≤ 5	35.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-[5-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyethyl]-dimethylazanium;1-O-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 5-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate;1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,4,4-tetramethylpentanedioate;bromide?

The IUPAC name of benzyl-[2-[5-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyethyl]-dimethylazanium;1-O-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 5-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate;1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,4,4-tetramethylpentanedioate;bromide (CID 159149250) is benzyl-[2-[5-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyethyl]-dimethylazanium;1-O-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 5-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate;1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,4,4-tetramethylpentanedioate;bromide.

What is the SMILES notation for benzyl-[2-[5-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyethyl]-dimethylazanium;1-O-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 5-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate;1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,4,4-tetramethylpentanedioate;bromide?

The canonical SMILES for benzyl-[2-[5-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyethyl]-dimethylazanium;1-O-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 5-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate;1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,4,4-tetramethylpentanedioate;bromide is CC(C)(CC(C)(C)C(=O)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(C)C)cc5)cc4)cc3)cc2)cc1)C(=O)OCC[N+](C)(C)Cc1ccccc1.CN(C)CCOC(=O)C(C)(C)CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)cc1.COCCOC(=O)C(C)(C)CC(C)(C)C(=O)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(C)C)cc5)cc4)cc3)cc2)cc1.COCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C(C)(C)CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)cc1.[Br-].

What is the InChIKey of benzyl-[2-[5-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyethyl]-dimethylazanium;1-O-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 5-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate;1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,4,4-tetramethylpentanedioate;bromide?

The InChIKey is DZLWYMXKYLBSHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C57H66NO8S.C50H74O16S.C49H56O9S.C35H45NO7S.BrH/c1-54(2,3)42-17-23-45(24-18-42)64-47-29-33-50(34-30-47)67(61,62)51-35-31-48(32-36-51)65-46-25-19-43(20-26-46)57(8,9)44-21-27-49(28-22-44)66-53(60)56(6,7)40-55(4,5)52(59)63-38-37-58(10,11)39-41-15-13-12-14-16-41;1-48(2,3)40-9-11-41(12-10-40)65-42-13-17-44(18-14-42)67(53,54)45-19-15-43(16-20-45)66-47(52)50(6,7)39-49(4,5)46(51)64-38-37-63-36-35-62-34-33-61-32-31-60-30-29-59-28-27-58-26-25-57-24-23-56-22-21-55-8;1-46(2,3)34-11-17-37(18-12-34)56-39-23-27-42(28-24-39)59(52,53)43-29-25-40(26-30-43)57-38-19-13-35(14-20-38)49(8,9)36-15-21-41(22-16-36)58-45(51)48(6,7)33-47(4,5)44(50)55-32-31-54-10;1-33(2,3)25-10-12-26(13-11-25)42-27-14-18-29(19-15-27)44(39,40)30-20-16-28(17-21-30)43-32(38)35(6,7)24-34(4,5)31(37)41-23-22-36(8)9;/h12-36H,37-40H2,1-11H3;9-20H,21-39H2,1-8H3;11-30H,31-33H2,1-10H3;10-21H,22-24H2,1-9H3;1H/q+1;;;;/p-1.

What are the key properties of benzyl-[2-[5-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyethyl]-dimethylazanium;1-O-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 5-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate;1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,4,4-tetramethylpentanedioate;bromide?

benzyl-[2-[5-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyethyl]-dimethylazanium;1-O-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 5-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate;1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,4,4-tetramethylpentanedioate;bromide has a molecular weight of 3413.17 g/mol, XLogP of 35.51, 82 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[2-[5-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2,2,4,4-tetramethyl-5-oxopentanoyl]oxyethyl]-dimethylazanium;1-O-[4-[2-[4-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenyl] 5-O-(2-methoxyethyl) 2,2,4,4-tetramethylpentanedioate;1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-[2-(dimethylamino)ethyl] 2,2,4,4-tetramethylpentanedioate;1-O-[4-[4-(4-tert-butylphenoxy)phenyl]sulfonylphenyl] 5-O-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2,4,4-tetramethylpentanedioate;bromide is sourced from PubChem (CID 159149250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).