4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl]azanium

C35H44NO5S2+ — CID 87681189

IUPAC4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl]azanium
SMILESC[N+](C)(C)CCOCCOCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C28H36NO2S.C7H8O3S/c1-29(2,3)19-20-30-21-22-31-23-24-32-28(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27;1-6-2-4-7(5-3-6)11(8,9)10/h4-18H,19-24H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;
InChIKeyMQQDRAPMEXUOID-UHFFFAOYSA-N
MW622.87 g/mol
LogP6.69
Rot. Bonds14

About 4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl]azanium

4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl]azanium (PubChem CID 87681189) has the molecular formula C35H44NO5S2+ and a molecular weight of 622.87 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl]azanium.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl]azanium
PubChem CID87681189
Molecular FormulaC35H44NO5S2+
Molecular Weight622.87 g/mol
Exact Mass622.27
IUPAC Name4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl]azanium
SMILESC[N+](C)(C)CCOCCOCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C28H36NO2S.C7H8O3S/c1-29(2,3)19-20-30-21-22-31-23-24-32-28(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27;1-6-2-4-7(5-3-6)11(8,9)10/h4-18H,19-24H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;
InChIKeyMQQDRAPMEXUOID-UHFFFAOYSA-N
XLogP6.69
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.87
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl]azanium
CID 87680785
2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 86759933
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;4-methylbenzenesulfonic acid
CID 175508150
benzene;4-methylbenzenesulfonic acid
CID 22637252
4-methylbenzenesulfonic acid;2-(2-phenylmethoxyethoxy)ethanol
CID 86136582
bis(tert-butyl 3-(2-hydroxyethoxy)propanoate);tert-butyl 3-(2-trityloxyethoxy)propanoate;bis([diphenyl(2-trityloxyethoxy)methyl]benzene);bis(ethane-1,2-diol);4-methylbenzenesulfonic acid;hydrate
CID 165067187
4-methylbenzenesulfonic acid
CID 157221593
2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate;bis(4-methylbenzenesulfonic acid)
CID 123551906
azulene;4-methylbenzenesulfonic acid
CID 172756596
benzoic acid;but-2-yne-1,4-diol;4-methylbenzenesulfonic acid
CID 71347119
4-methylbenzenesulfonic acid;O-methylhydroxylamine
CID 175159751
1-[2-(2-hydroxyethoxy)ethoxy]propan-2-ol;4-methylbenzenesulfonic acid
CID 158908873

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl]azanium?
The IUPAC name of 4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl]azanium (CID 87681189) is 4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl]azanium.
What is the SMILES notation for 4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl]azanium?
The canonical SMILES for 4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl]azanium is C[N+](C)(C)CCOCCOCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl]azanium?
The InChIKey is MQQDRAPMEXUOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36NO2S.C7H8O3S/c1-29(2,3)19-20-30-21-22-31-23-24-32-28(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27;1-6-2-4-7(5-3-6)11(8,9)10/h4-18H,19-24H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;.
What are the key properties of 4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl]azanium?
4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl]azanium has a molecular weight of 622.87 g/mol, XLogP of 6.69, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;trimethyl-[2-[2-(2-tritylsulfanylethoxy)ethoxy]ethyl]azanium is sourced from PubChem (CID 87681189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).