isoindole-1,3-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethylazanium;2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;chloride

C37H58ClN3O14 — CID 161458188

IUPACisoindole-1,3-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethylazanium;2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;chloride
SMILESCOCCOCCOCCN1C(=O)c2ccccc2C1=O.COCCOCCOCCO.COCCOCCOCC[NH3+].O=C1NC(=O)c2ccccc21.[Cl-]
InChIInChI=1S/C15H19NO5.C8H5NO2.C7H17NO3.C7H16O4.ClH/c1-19-8-9-21-11-10-20-7-6-16-14(17)12-4-2-3-5-13(12)15(16)18;10-7-5-3-1-2-4-6(5)8(11)9-7;2*1-9-4-5-11-7-6-10-3-2-8;/h2-5H,6-11H2,1H3;1-4H,(H,9,10,11);2-8H2,1H3;8H,2-7H2,1H3;1H
InChIKeyQKSIOIKOPJCCBO-UHFFFAOYSA-N
MW804.33 g/mol
LogP-2.90
Rot. Bonds25

About isoindole-1,3-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethylazanium;2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;chloride

isoindole-1,3-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethylazanium;2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;chloride (PubChem CID 161458188) has the molecular formula C37H58ClN3O14 and a molecular weight of 804.33 g/mol. Its IUPAC name is isoindole-1,3-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethylazanium;2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;chloride.

Molecular Properties

Compound Nameisoindole-1,3-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethylazanium;2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;chloride
PubChem CID161458188
Molecular FormulaC37H58ClN3O14
Molecular Weight804.33 g/mol
Exact Mass803.36
IUPAC Nameisoindole-1,3-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethylazanium;2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;chloride
SMILESCOCCOCCOCCN1C(=O)c2ccccc2C1=O.COCCOCCOCCO.COCCOCCOCC[NH3+].O=C1NC(=O)c2ccccc21.[Cl-]
InChIInChI=1S/C15H19NO5.C8H5NO2.C7H17NO3.C7H16O4.ClH/c1-19-8-9-21-11-10-20-7-6-16-14(17)12-4-2-3-5-13(12)15(16)18;10-7-5-3-1-2-4-6(5)8(11)9-7;2*1-9-4-5-11-7-6-10-3-2-8;/h2-5H,6-11H2,1H3;1-4H,(H,9,10,11);2-8H2,1H3;8H,2-7H2,1H3;1H
InChIKeyQKSIOIKOPJCCBO-UHFFFAOYSA-N
XLogP-2.90
TPSA214.49 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.33
LogP ≤ 5-2.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 12692562
2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethyl acetate
CID 16720658
6,13-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 102139603
2-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]isoindole-1,3-dione
CID 156773068
2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 155179726
3-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]propanoic acid
CID 14462388
2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethyl-(2-hydroxyethyl)-dimethylazanium
CID 118588562
6-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 62498637
2-[2-[2-(2-bromoethoxy)ethoxy]ethyl]isoindole-1,3-dione
CID 13028612
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethyl hypoiodite
CID 143275850
tert-butyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]propanoate
CID 134839808

Frequently Asked Questions

What is the IUPAC name of isoindole-1,3-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethylazanium;2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;chloride?
The IUPAC name of isoindole-1,3-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethylazanium;2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;chloride (CID 161458188) is isoindole-1,3-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethylazanium;2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;chloride.
What is the SMILES notation for isoindole-1,3-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethylazanium;2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;chloride?
The canonical SMILES for isoindole-1,3-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethylazanium;2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;chloride is COCCOCCOCCN1C(=O)c2ccccc2C1=O.COCCOCCOCCO.COCCOCCOCC[NH3+].O=C1NC(=O)c2ccccc21.[Cl-].
What is the InChIKey of isoindole-1,3-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethylazanium;2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;chloride?
The InChIKey is QKSIOIKOPJCCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5.C8H5NO2.C7H17NO3.C7H16O4.ClH/c1-19-8-9-21-11-10-20-7-6-16-14(17)12-4-2-3-5-13(12)15(16)18;10-7-5-3-1-2-4-6(5)8(11)9-7;2*1-9-4-5-11-7-6-10-3-2-8;/h2-5H,6-11H2,1H3;1-4H,(H,9,10,11);2-8H2,1H3;8H,2-7H2,1H3;1H.
What are the key properties of isoindole-1,3-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethylazanium;2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;chloride?
isoindole-1,3-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethylazanium;2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;chloride has a molecular weight of 804.33 g/mol, XLogP of -2.90, 25 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for isoindole-1,3-dione;2-[2-(2-methoxyethoxy)ethoxy]ethanol;2-[2-(2-methoxyethoxy)ethoxy]ethylazanium;2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]isoindole-1,3-dione;chloride is sourced from PubChem (CID 161458188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).