ethane;bis(2-ethylisoindole-1,3-dione);bis(1-ethylpyrrole-2,5-dione);propane

C48H76N4O8 — CID 165095796

IUPACethane;bis(2-ethylisoindole-1,3-dione);bis(1-ethylpyrrole-2,5-dione);propane
SMILESCC.CC.CCC.CCC.CCC.CCC.CCN1C(=O)C=CC1=O.CCN1C(=O)C=CC1=O.CCN1C(=O)c2ccccc2C1=O.CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/2C10H9NO2.2C6H7NO2.4C3H8.2C2H6/c2*1-2-11-9(12)7-5-3-4-6-8(7)10(11)13;2*1-2-7-5(8)3-4-6(7)9;4*1-3-2;2*1-2/h2*3-6H,2H2,1H3;2*3-4H,2H2,1H3;4*3H2,1-2H3;2*1-2H3
InChIKeyXMDGAWFFUOEMDD-UHFFFAOYSA-N
MW837.16 g/mol
LogP10.19
Rot. Bonds4

About ethane;bis(2-ethylisoindole-1,3-dione);bis(1-ethylpyrrole-2,5-dione);propane

ethane;bis(2-ethylisoindole-1,3-dione);bis(1-ethylpyrrole-2,5-dione);propane (PubChem CID 165095796) has the molecular formula C48H76N4O8 and a molecular weight of 837.16 g/mol. Its IUPAC name is ethane;bis(2-ethylisoindole-1,3-dione);bis(1-ethylpyrrole-2,5-dione);propane.

Molecular Properties

Compound Nameethane;bis(2-ethylisoindole-1,3-dione);bis(1-ethylpyrrole-2,5-dione);propane
PubChem CID165095796
Molecular FormulaC48H76N4O8
Molecular Weight837.16 g/mol
Exact Mass836.57
IUPAC Nameethane;bis(2-ethylisoindole-1,3-dione);bis(1-ethylpyrrole-2,5-dione);propane
SMILESCC.CC.CCC.CCC.CCC.CCC.CCN1C(=O)C=CC1=O.CCN1C(=O)C=CC1=O.CCN1C(=O)c2ccccc2C1=O.CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/2C10H9NO2.2C6H7NO2.4C3H8.2C2H6/c2*1-2-11-9(12)7-5-3-4-6-8(7)10(11)13;2*1-2-7-5(8)3-4-6(7)9;4*1-3-2;2*1-2/h2*3-6H,2H2,1H3;2*3-4H,2H2,1H3;4*3H2,1-2H3;2*1-2H3
InChIKeyXMDGAWFFUOEMDD-UHFFFAOYSA-N
XLogP10.19
TPSA149.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.16
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-ethylisoindole-1,3-dione;2-methyloxirane
CID 160821291
2-ethyl-5-phenylisoindole-1,3-dione
CID 58482896
6,13-diethyl-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 160765942
1-ethylpyrrole-2,5-dione;methanediimine
CID 175097236
hydron;2-propylisoindole-1,3-dione
CID 174827386
2-hydroxyisoindole-1,3-dione;propane
CID 143899638
N-ethylethanamine;1-ethylpyrrole-2,5-dione
CID 19877873
ethane;2-[(E)-pent-2-enyl]isoindole-1,3-dione
CID 142125300
azidoethane;ethanol;2-ethylisoindole-1,3-dione;propanal;propane
CID 159332853
ethanamine;13-ethyl-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 159800155
13-ethyl-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 58709206
2-(ethylsulfanylmethyl)isoindole-1,3-dione
CID 13458998

Frequently Asked Questions

What is the IUPAC name of ethane;bis(2-ethylisoindole-1,3-dione);bis(1-ethylpyrrole-2,5-dione);propane?
The IUPAC name of ethane;bis(2-ethylisoindole-1,3-dione);bis(1-ethylpyrrole-2,5-dione);propane (CID 165095796) is ethane;bis(2-ethylisoindole-1,3-dione);bis(1-ethylpyrrole-2,5-dione);propane.
What is the SMILES notation for ethane;bis(2-ethylisoindole-1,3-dione);bis(1-ethylpyrrole-2,5-dione);propane?
The canonical SMILES for ethane;bis(2-ethylisoindole-1,3-dione);bis(1-ethylpyrrole-2,5-dione);propane is CC.CC.CCC.CCC.CCC.CCC.CCN1C(=O)C=CC1=O.CCN1C(=O)C=CC1=O.CCN1C(=O)c2ccccc2C1=O.CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethane;bis(2-ethylisoindole-1,3-dione);bis(1-ethylpyrrole-2,5-dione);propane?
The InChIKey is XMDGAWFFUOEMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9NO2.2C6H7NO2.4C3H8.2C2H6/c2*1-2-11-9(12)7-5-3-4-6-8(7)10(11)13;2*1-2-7-5(8)3-4-6(7)9;4*1-3-2;2*1-2/h2*3-6H,2H2,1H3;2*3-4H,2H2,1H3;4*3H2,1-2H3;2*1-2H3.
What are the key properties of ethane;bis(2-ethylisoindole-1,3-dione);bis(1-ethylpyrrole-2,5-dione);propane?
ethane;bis(2-ethylisoindole-1,3-dione);bis(1-ethylpyrrole-2,5-dione);propane has a molecular weight of 837.16 g/mol, XLogP of 10.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(2-ethylisoindole-1,3-dione);bis(1-ethylpyrrole-2,5-dione);propane is sourced from PubChem (CID 165095796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).