2-[[decyl-[(1,3-dioxoisoindol-2-yl)methyl]amino]methyl]isoindole-1,3-dione

C28H33N3O4 — CID 154096403

IUPAC2-[[decyl-[(1,3-dioxoisoindol-2-yl)methyl]amino]methyl]isoindole-1,3-dione
SMILESCCCCCCCCCCN(CN1C(=O)c2ccccc2C1=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H33N3O4/c1-2-3-4-5-6-7-8-13-18-29(19-30-25(32)21-14-9-10-15-22(21)26(30)33)20-31-27(34)23-16-11-12-17-24(23)28(31)35/h9-12,14-17H,2-8,13,18-20H2,1H3
InChIKeyBNBLFXFYUDCJCC-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.94
Rot. Bonds13

About 2-[[decyl-[(1,3-dioxoisoindol-2-yl)methyl]amino]methyl]isoindole-1,3-dione

2-[[decyl-[(1,3-dioxoisoindol-2-yl)methyl]amino]methyl]isoindole-1,3-dione (PubChem CID 154096403) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-[[decyl-[(1,3-dioxoisoindol-2-yl)methyl]amino]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[decyl-[(1,3-dioxoisoindol-2-yl)methyl]amino]methyl]isoindole-1,3-dione
PubChem CID154096403
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Name2-[[decyl-[(1,3-dioxoisoindol-2-yl)methyl]amino]methyl]isoindole-1,3-dione
SMILESCCCCCCCCCCN(CN1C(=O)c2ccccc2C1=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H33N3O4/c1-2-3-4-5-6-7-8-13-18-29(19-30-25(32)21-14-9-10-15-22(21)26(30)33)20-31-27(34)23-16-11-12-17-24(23)28(31)35/h9-12,14-17H,2-8,13,18-20H2,1H3
InChIKeyBNBLFXFYUDCJCC-UHFFFAOYSA-N
XLogP4.94
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(dioctylamino)ethyl]isoindole-1,3-dione
CID 170273237
2-[2-[benzyl(hexyl)amino]ethyl]isoindole-1,3-dione
CID 22067483
1-[(dibutylamino)methyl]indole-2,3-dione
CID 3805394
2-(5-pentoxypentyl)isoindole-1,3-dione
CID 139959537
3-(1,3-dioxoisoindol-2-yl)propyl-hexadecyl-dimethylazanium
CID 19834288
decyl-[(1,3-dioxoisoindol-2-yl)methyl]-dimethylazanium bromide
CID 45048265
2-[[3-[di(docosyl)amino]phenyl]methyl]isoindole-1,3-dione
CID 142513858
2-[2-(dihexylamino)-1-(1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione
CID 122368949
2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione
CID 90319157
2-[7-(dimethylamino)heptyl]isoindole-1,3-dione
CID 139959528
12-[bis[12-(1,3-dioxoisoindol-2-yl)dodecyl]amino]dodecyl-trimethylazanium
CID 118517529
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

Frequently Asked Questions

What is the IUPAC name of 2-[[decyl-[(1,3-dioxoisoindol-2-yl)methyl]amino]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[decyl-[(1,3-dioxoisoindol-2-yl)methyl]amino]methyl]isoindole-1,3-dione (CID 154096403) is 2-[[decyl-[(1,3-dioxoisoindol-2-yl)methyl]amino]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[decyl-[(1,3-dioxoisoindol-2-yl)methyl]amino]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[decyl-[(1,3-dioxoisoindol-2-yl)methyl]amino]methyl]isoindole-1,3-dione is CCCCCCCCCCN(CN1C(=O)c2ccccc2C1=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[[decyl-[(1,3-dioxoisoindol-2-yl)methyl]amino]methyl]isoindole-1,3-dione?
The InChIKey is BNBLFXFYUDCJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-2-3-4-5-6-7-8-13-18-29(19-30-25(32)21-14-9-10-15-22(21)26(30)33)20-31-27(34)23-16-11-12-17-24(23)28(31)35/h9-12,14-17H,2-8,13,18-20H2,1H3.
What are the key properties of 2-[[decyl-[(1,3-dioxoisoindol-2-yl)methyl]amino]methyl]isoindole-1,3-dione?
2-[[decyl-[(1,3-dioxoisoindol-2-yl)methyl]amino]methyl]isoindole-1,3-dione has a molecular weight of 475.59 g/mol, XLogP of 4.94, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[decyl-[(1,3-dioxoisoindol-2-yl)methyl]amino]methyl]isoindole-1,3-dione is sourced from PubChem (CID 154096403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).