2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;tetraphenylazanium

C36H36NO10S+ — CID 175170721

IUPAC2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;tetraphenylazanium
SMILESO=C(O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1.OCCOCCO.c1ccc([N+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20N.C8H6O7S.C4H10O3/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;5-1-3-7-4-2-6/h1-20H;1-3H,(H,9,10)(H,11,12)(H,13,14,15);5-6H,1-4H2/q+1;;
InChIKeyFLUMLVLNIHAWKC-UHFFFAOYSA-N
MW674.75 g/mol
LogP6.31
Rot. Bonds11

About 2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;tetraphenylazanium

2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;tetraphenylazanium (PubChem CID 175170721) has the molecular formula C36H36NO10S+ and a molecular weight of 674.75 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;tetraphenylazanium.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;tetraphenylazanium
PubChem CID175170721
Molecular FormulaC36H36NO10S+
Molecular Weight674.75 g/mol
Exact Mass674.21
IUPAC Name2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;tetraphenylazanium
SMILESO=C(O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1.OCCOCCO.c1ccc([N+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20N.C8H6O7S.C4H10O3/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;5-1-3-7-4-2-6/h1-20H;1-3H,(H,9,10)(H,11,12)(H,13,14,15);5-6H,1-4H2/q+1;;
InChIKeyFLUMLVLNIHAWKC-UHFFFAOYSA-N
XLogP6.31
TPSA178.66 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.75
LogP ≤ 56.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

benzene-1,3-dicarboxylic acid;2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;terephthalic acid
CID 173396773
propane-1,3-diol;5-sulfobenzene-1,3-dicarboxylic acid
CID 174990152
3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonic acid;tetraphenylphosphanium
CID 87592821
benzoic acid;2-(2-hydroxyethoxy)ethanol
CID 57375611
benzyl(triphenyl)phosphanium;5-sulfobenzene-1,3-dicarboxylic acid
CID 87433999
3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-sulfobenzoate
CID 18798115
CID 57489105
CID 57489105
3-[2-(2-hydroxyethoxy)ethylsulfamoyl]benzoic acid
CID 62499277
disodium;5-sulfobenzene-1,3-dicarboxylic acid;terephthalate
CID 20514680
3,5-disulfobenzoic acid;trihydrochloride
CID 173375606
benzenesulfonic acid;benzoic acid;ethane-1,2-diol
CID 90415206
3-[3-(2-hydroxyethoxy)propylsulfamoyl]benzoic acid
CID 106305240

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;tetraphenylazanium?
The IUPAC name of 2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;tetraphenylazanium (CID 175170721) is 2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;tetraphenylazanium.
What is the SMILES notation for 2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;tetraphenylazanium?
The canonical SMILES for 2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;tetraphenylazanium is O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1.OCCOCCO.c1ccc([N+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;tetraphenylazanium?
The InChIKey is FLUMLVLNIHAWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N.C8H6O7S.C4H10O3/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;5-1-3-7-4-2-6/h1-20H;1-3H,(H,9,10)(H,11,12)(H,13,14,15);5-6H,1-4H2/q+1;;.
What are the key properties of 2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;tetraphenylazanium?
2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;tetraphenylazanium has a molecular weight of 674.75 g/mol, XLogP of 6.31, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;tetraphenylazanium is sourced from PubChem (CID 175170721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).