[4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;carbanylium;4-[2-[4-[3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate

C106H108O18S5+4 — CID 158459807

IUPAC[4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;carbanylium;4-[2-[4-[3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate
SMILESC[S+](C)c1ccc(OCCOc2ccc(-c3cc(-c4ccc(OCCOc5ccc([S+](C)C)cc5)cc4)cc(-c4ccc(OCCOc5ccc([S+](C)C)cc5)cc4)c3)cc2)cc1.Cc1ccc(OCCOc2ccc(-c3cc(-c4ccc(OCCOc5ccc(S(=O)(=O)[O-])cc5)cc4)cc(-c4ccc(OCCOc5ccc(S(=O)(=O)[O-])cc5)cc4)c3)cc2)cc1.[CH3+].[CH3+].[CH3+]
InChIInChI=1S/C54H57O6S3.C49H44O12S2.3CH3/c1-61(2)52-25-19-49(20-26-52)58-34-31-55-46-13-7-40(8-14-46)43-37-44(41-9-15-47(16-10-41)56-32-35-59-50-21-27-53(28-22-50)62(3)4)39-45(38-43)42-11-17-48(18-12-42)57-33-36-60-51-23-29-54(30-24-51)63(5)6;1-35-2-10-42(11-3-35)56-26-27-57-43-12-4-36(5-13-43)39-32-40(37-6-14-44(15-7-37)58-28-30-60-46-18-22-48(23-19-46)62(50,51)52)34-41(33-39)38-8-16-45(17-9-38)59-29-31-61-47-20-24-49(25-21-47)63(53,54)55;;;/h7-30,37-39H,31-36H2,1-6H3;2-25,32-34H,26-31H2,1H3,(H,50,51,52)(H,53,54,55);3*1H3/q+3;;3*+1/p-2
InChIKeyHFAJVPLLFMFUKH-UHFFFAOYSA-L
MW1830.35 g/mol
LogP22.30
Rot. Bonds41

About [4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;carbanylium;4-[2-[4-[3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate

[4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;carbanylium;4-[2-[4-[3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate (PubChem CID 158459807) has the molecular formula C106H108O18S5+4 and a molecular weight of 1830.35 g/mol. Its IUPAC name is [4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;carbanylium;4-[2-[4-[3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate.

Molecular Properties

Compound Name[4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;carbanylium;4-[2-[4-[3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate
PubChem CID158459807
Molecular FormulaC106H108O18S5+4
Molecular Weight1830.35 g/mol
Exact Mass1828.61
IUPAC Name[4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;carbanylium;4-[2-[4-[3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate
SMILESC[S+](C)c1ccc(OCCOc2ccc(-c3cc(-c4ccc(OCCOc5ccc([S+](C)C)cc5)cc4)cc(-c4ccc(OCCOc5ccc([S+](C)C)cc5)cc4)c3)cc2)cc1.Cc1ccc(OCCOc2ccc(-c3cc(-c4ccc(OCCOc5ccc(S(=O)(=O)[O-])cc5)cc4)cc(-c4ccc(OCCOc5ccc(S(=O)(=O)[O-])cc5)cc4)c3)cc2)cc1.[CH3+].[CH3+].[CH3+]
InChIInChI=1S/C54H57O6S3.C49H44O12S2.3CH3/c1-61(2)52-25-19-49(20-26-52)58-34-31-55-46-13-7-40(8-14-46)43-37-44(41-9-15-47(16-10-41)56-32-35-59-50-21-27-53(28-22-50)62(3)4)39-45(38-43)42-11-17-48(18-12-42)57-33-36-60-51-23-29-54(30-24-51)63(5)6;1-35-2-10-42(11-3-35)56-26-27-57-43-12-4-36(5-13-43)39-32-40(37-6-14-44(15-7-37)58-28-30-60-46-18-22-48(23-19-46)62(50,51)52)34-41(33-39)38-8-16-45(17-9-38)59-29-31-61-47-20-24-49(25-21-47)63(53,54)55;;;/h7-30,37-39H,31-36H2,1-6H3;2-25,32-34H,26-31H2,1H3,(H,50,51,52)(H,53,54,55);3*1H3/q+3;;3*+1/p-2
InChIKeyHFAJVPLLFMFUKH-UHFFFAOYSA-L
XLogP22.30
TPSA225.16 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds41
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001830.35
LogP ≤ 522.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;carbanylium;4-[2-[4-[3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate 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 [4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;carbanylium;4-[2-[4-[3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate?
The IUPAC name of [4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;carbanylium;4-[2-[4-[3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate (CID 158459807) is [4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;carbanylium;4-[2-[4-[3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate.
What is the SMILES notation for [4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;carbanylium;4-[2-[4-[3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate?
The canonical SMILES for [4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;carbanylium;4-[2-[4-[3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate is C[S+](C)c1ccc(OCCOc2ccc(-c3cc(-c4ccc(OCCOc5ccc([S+](C)C)cc5)cc4)cc(-c4ccc(OCCOc5ccc([S+](C)C)cc5)cc4)c3)cc2)cc1.Cc1ccc(OCCOc2ccc(-c3cc(-c4ccc(OCCOc5ccc(S(=O)(=O)[O-])cc5)cc4)cc(-c4ccc(OCCOc5ccc(S(=O)(=O)[O-])cc5)cc4)c3)cc2)cc1.[CH3+].[CH3+].[CH3+].
What is the InChIKey of [4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;carbanylium;4-[2-[4-[3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate?
The InChIKey is HFAJVPLLFMFUKH-UHFFFAOYSA-L. The full InChI is InChI=1S/C54H57O6S3.C49H44O12S2.3CH3/c1-61(2)52-25-19-49(20-26-52)58-34-31-55-46-13-7-40(8-14-46)43-37-44(41-9-15-47(16-10-41)56-32-35-59-50-21-27-53(28-22-50)62(3)4)39-45(38-43)42-11-17-48(18-12-42)57-33-36-60-51-23-29-54(30-24-51)63(5)6;1-35-2-10-42(11-3-35)56-26-27-57-43-12-4-36(5-13-43)39-32-40(37-6-14-44(15-7-37)58-28-30-60-46-18-22-48(23-19-46)62(50,51)52)34-41(33-39)38-8-16-45(17-9-38)59-29-31-61-47-20-24-49(25-21-47)63(53,54)55;;;/h7-30,37-39H,31-36H2,1-6H3;2-25,32-34H,26-31H2,1H3,(H,50,51,52)(H,53,54,55);3*1H3/q+3;;3*+1/p-2.
What are the key properties of [4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;carbanylium;4-[2-[4-[3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate?
[4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;carbanylium;4-[2-[4-[3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate has a molecular weight of 1830.35 g/mol, XLogP of 22.30, 41 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;carbanylium;4-[2-[4-[3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate is sourced from PubChem (CID 158459807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).