5-amino-2-dodecylisoindole-1,3-dione

C20H30N2O2 — CID 100925036

IUPAC5-amino-2-dodecylisoindole-1,3-dione
SMILESCCCCCCCCCCCCN1C(=O)c2ccc(N)cc2C1=O
InChIInChI=1S/C20H30N2O2/c1-2-3-4-5-6-7-8-9-10-11-14-22-19(23)17-13-12-16(21)15-18(17)20(22)24/h12-13,15H,2-11,14,21H2,1H3
InChIKeyMERFFHZZWSABFL-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.79
Rot. Bonds11

About 5-amino-2-dodecylisoindole-1,3-dione

5-amino-2-dodecylisoindole-1,3-dione (PubChem CID 100925036) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 5-amino-2-dodecylisoindole-1,3-dione.

Molecular Properties

Compound Name5-amino-2-dodecylisoindole-1,3-dione
PubChem CID100925036
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name5-amino-2-dodecylisoindole-1,3-dione
SMILESCCCCCCCCCCCCN1C(=O)c2ccc(N)cc2C1=O
InChIInChI=1S/C20H30N2O2/c1-2-3-4-5-6-7-8-9-10-11-14-22-19(23)17-13-12-16(21)15-18(17)20(22)24/h12-13,15H,2-11,14,21H2,1H3
InChIKeyMERFFHZZWSABFL-UHFFFAOYSA-N
XLogP4.79
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-dodecylisoindole-1,3-dione?
The IUPAC name of 5-amino-2-dodecylisoindole-1,3-dione (CID 100925036) is 5-amino-2-dodecylisoindole-1,3-dione.
What is the SMILES notation for 5-amino-2-dodecylisoindole-1,3-dione?
The canonical SMILES for 5-amino-2-dodecylisoindole-1,3-dione is CCCCCCCCCCCCN1C(=O)c2ccc(N)cc2C1=O.
What is the InChIKey of 5-amino-2-dodecylisoindole-1,3-dione?
The InChIKey is MERFFHZZWSABFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-2-3-4-5-6-7-8-9-10-11-14-22-19(23)17-13-12-16(21)15-18(17)20(22)24/h12-13,15H,2-11,14,21H2,1H3.
What are the key properties of 5-amino-2-dodecylisoindole-1,3-dione?
5-amino-2-dodecylisoindole-1,3-dione has a molecular weight of 330.47 g/mol, XLogP of 4.79, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-dodecylisoindole-1,3-dione is sourced from PubChem (CID 100925036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).