2-[2-(dioctylamino)ethyl]isoindole-1,3-dione

C26H42N2O2 — CID 170273237

IUPAC2-[2-(dioctylamino)ethyl]isoindole-1,3-dione
SMILESCCCCCCCCN(CCCCCCCC)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H42N2O2/c1-3-5-7-9-11-15-19-27(20-16-12-10-8-6-4-2)21-22-28-25(29)23-17-13-14-18-24(23)26(28)30/h13-14,17-18H,3-12,15-16,19-22H2,1-2H3
InChIKeyTVRXIAXBNCVLGW-UHFFFAOYSA-N
MW414.63 g/mol
LogP6.31
Rot. Bonds17

About 2-[2-(dioctylamino)ethyl]isoindole-1,3-dione

2-[2-(dioctylamino)ethyl]isoindole-1,3-dione (PubChem CID 170273237) has the molecular formula C26H42N2O2 and a molecular weight of 414.63 g/mol. Its IUPAC name is 2-[2-(dioctylamino)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(dioctylamino)ethyl]isoindole-1,3-dione
PubChem CID170273237
Molecular FormulaC26H42N2O2
Molecular Weight414.63 g/mol
Exact Mass414.32
IUPAC Name2-[2-(dioctylamino)ethyl]isoindole-1,3-dione
SMILESCCCCCCCCN(CCCCCCCC)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H42N2O2/c1-3-5-7-9-11-15-19-27(20-16-12-10-8-6-4-2)21-22-28-25(29)23-17-13-14-18-24(23)26(28)30/h13-14,17-18H,3-12,15-16,19-22H2,1-2H3
InChIKeyTVRXIAXBNCVLGW-UHFFFAOYSA-N
XLogP6.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[benzyl(hexyl)amino]ethyl]isoindole-1,3-dione
CID 22067483
2-[[decyl-[(1,3-dioxoisoindol-2-yl)methyl]amino]methyl]isoindole-1,3-dione
CID 154096403
7-[bis[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]heptanenitrile
CID 19811078
12-[bis[12-(1,3-dioxoisoindol-2-yl)dodecyl]amino]dodecyl-trimethylazanium
CID 118517529
nonyl 8-[2-(1,3-dioxoisoindol-2-yl)ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 126717392
2-[7-(dimethylamino)heptyl]isoindole-1,3-dione
CID 139959528
2-(5-pentoxypentyl)isoindole-1,3-dione
CID 139959537
3-(1,3-dioxoisoindol-2-yl)propyl-hexadecyl-dimethylazanium
CID 19834288
2-(5-methylhexadecyl)isoindole-1,3-dione
CID 70431675
hydron;2-propylisoindole-1,3-dione
CID 174827386
butane;6-[3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-(6-hydroxyhexyl)amino]butyl]amino]hexyl 2-pentyloctanoate
CID 172572308
2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]ethyl-methylamino]ethyl-methylamino]ethyl]isoindole-1,3-dione
CID 166009337

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dioctylamino)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(dioctylamino)ethyl]isoindole-1,3-dione (CID 170273237) is 2-[2-(dioctylamino)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(dioctylamino)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(dioctylamino)ethyl]isoindole-1,3-dione is CCCCCCCCN(CCCCCCCC)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-(dioctylamino)ethyl]isoindole-1,3-dione?
The InChIKey is TVRXIAXBNCVLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O2/c1-3-5-7-9-11-15-19-27(20-16-12-10-8-6-4-2)21-22-28-25(29)23-17-13-14-18-24(23)26(28)30/h13-14,17-18H,3-12,15-16,19-22H2,1-2H3.
What are the key properties of 2-[2-(dioctylamino)ethyl]isoindole-1,3-dione?
2-[2-(dioctylamino)ethyl]isoindole-1,3-dione has a molecular weight of 414.63 g/mol, XLogP of 6.31, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dioctylamino)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 170273237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).