potassium;2-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;isoindol-2-ide-1,3-dione

C39H49KN2O13S — CID 159032020

IUPACpotassium;2-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;isoindol-2-ide-1,3-dione
SMILESCCOCCOCCOCCN1C(=O)c2ccccc2C1=O.CCOCCOCCOCCOS(=O)(=O)c1ccc(C)cc1.O=C1[N-]C(=O)c2ccccc21.[K+]
InChIInChI=1S/C16H21NO5.C15H24O6S.C8H5NO2.K/c1-2-20-9-10-22-12-11-21-8-7-17-15(18)13-5-3-4-6-14(13)16(17)19;1-3-18-8-9-19-10-11-20-12-13-21-22(16,17)15-6-4-14(2)5-7-15;10-7-5-3-1-2-4-6(5)8(11)9-7;/h3-6H,2,7-12H2,1H3;4-7H,3,8-13H2,1-2H3;1-4H,(H,9,10,11);/q;;;+1/p-1
InChIKeyJUZROFJEPFKWFB-UHFFFAOYSA-M
MW824.99 g/mol
LogP1.48
Rot. Bonds22

About potassium;2-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;isoindol-2-ide-1,3-dione

potassium;2-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;isoindol-2-ide-1,3-dione (PubChem CID 159032020) has the molecular formula C39H49KN2O13S and a molecular weight of 824.99 g/mol. Its IUPAC name is potassium;2-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;isoindol-2-ide-1,3-dione.

Molecular Properties

Compound Namepotassium;2-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;isoindol-2-ide-1,3-dione
PubChem CID159032020
Molecular FormulaC39H49KN2O13S
Molecular Weight824.99 g/mol
Exact Mass824.26
IUPAC Namepotassium;2-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;isoindol-2-ide-1,3-dione
SMILESCCOCCOCCOCCN1C(=O)c2ccccc2C1=O.CCOCCOCCOCCOS(=O)(=O)c1ccc(C)cc1.O=C1[N-]C(=O)c2ccccc21.[K+]
InChIInChI=1S/C16H21NO5.C15H24O6S.C8H5NO2.K/c1-2-20-9-10-22-12-11-21-8-7-17-15(18)13-5-3-4-6-14(13)16(17)19;1-3-18-8-9-19-10-11-20-12-13-21-22(16,17)15-6-4-14(2)5-7-15;10-7-5-3-1-2-4-6(5)8(11)9-7;/h3-6H,2,7-12H2,1H3;4-7H,3,8-13H2,1-2H3;1-4H,(H,9,10,11);/q;;;+1/p-1
InChIKeyJUZROFJEPFKWFB-UHFFFAOYSA-M
XLogP1.48
TPSA184.37 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.99
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium;2-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;isoindol-2-ide-1,3-dione?
The IUPAC name of potassium;2-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;isoindol-2-ide-1,3-dione (CID 159032020) is potassium;2-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;isoindol-2-ide-1,3-dione.
What is the SMILES notation for potassium;2-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;isoindol-2-ide-1,3-dione?
The canonical SMILES for potassium;2-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;isoindol-2-ide-1,3-dione is CCOCCOCCOCCN1C(=O)c2ccccc2C1=O.CCOCCOCCOCCOS(=O)(=O)c1ccc(C)cc1.O=C1[N-]C(=O)c2ccccc21.[K+].
What is the InChIKey of potassium;2-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;isoindol-2-ide-1,3-dione?
The InChIKey is JUZROFJEPFKWFB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21NO5.C15H24O6S.C8H5NO2.K/c1-2-20-9-10-22-12-11-21-8-7-17-15(18)13-5-3-4-6-14(13)16(17)19;1-3-18-8-9-19-10-11-20-12-13-21-22(16,17)15-6-4-14(2)5-7-15;10-7-5-3-1-2-4-6(5)8(11)9-7;/h3-6H,2,7-12H2,1H3;4-7H,3,8-13H2,1-2H3;1-4H,(H,9,10,11);/q;;;+1/p-1.
What are the key properties of potassium;2-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;isoindol-2-ide-1,3-dione?
potassium;2-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;isoindol-2-ide-1,3-dione has a molecular weight of 824.99 g/mol, XLogP of 1.48, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;isoindol-2-ide-1,3-dione is sourced from PubChem (CID 159032020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).