CID 166114666

C21H29Al3N4O2 — CID 166114666

IUPAC—
SMILESO=C1c2ccccc2C(=O)N1CCCCC1CN(C[Al])CCN(C[Al])CCN1C[Al]
InChIInChI=1S/C21H29N4O2.3Al/c1-22-12-13-23(2)16-17(24(3)15-14-22)8-6-7-11-25-20(26)18-9-4-5-10-19(18)21(25)27;;;/h4-5,9-10,17H,1-3,6-8,11-16H2;;;
InChIKeyNYXQJMPUUVNJHW-UHFFFAOYSA-N
MW450.44 g/mol
LogP0.12
Rot. Bonds8

About CID 166114666

CID 166114666 (PubChem CID 166114666) has the molecular formula C21H29Al3N4O2 and a molecular weight of 450.44 g/mol.

Molecular Properties

Compound NameCID 166114666
PubChem CID166114666
Molecular FormulaC21H29Al3N4O2
Molecular Weight450.44 g/mol
Exact Mass450.17
IUPAC Name—
SMILESO=C1c2ccccc2C(=O)N1CCCCC1CN(C[Al])CCN(C[Al])CCN1C[Al]
InChIInChI=1S/C21H29N4O2.3Al/c1-22-12-13-23(2)16-17(24(3)15-14-22)8-6-7-11-25-20(26)18-9-4-5-10-19(18)21(25)27;;;/h4-5,9-10,17H,1-3,6-8,11-16H2;;;
InChIKeyNYXQJMPUUVNJHW-UHFFFAOYSA-N
XLogP0.12
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 50.12
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

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2-[4-(oxiran-2-yl)butyl]isoindole-1,3-dione
CID 15410507
2-[3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]propyl]isoindole-1,3-dione
CID 103734065
2-[4-[2-(aminomethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione
CID 164916956
2-[3-(4-benzyl-2-iodopiperazin-1-yl)propyl]isoindole-1,3-dione
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2-(3-pyrrolidin-1-ylpropyl)isoindole-1,3-dione
CID 12612173
2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]isoindole-1,3-dione
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2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione
CID 29230770
2-[3-(3-fluoropyrrolidin-1-yl)propyl]isoindole-1,3-dione
CID 175208589
2-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione
CID 111442706
2-[2-(3-aminopyrrolidin-1-yl)ethyl]isoindole-1,3-dione;hydrochloride
CID 119917686

Frequently Asked Questions

What is the IUPAC name of CID 166114666?
The IUPAC name of CID 166114666 (CID 166114666) is not available.
What is the SMILES notation for CID 166114666?
The canonical SMILES for CID 166114666 is O=C1c2ccccc2C(=O)N1CCCCC1CN(C[Al])CCN(C[Al])CCN1C[Al].
What is the InChIKey of CID 166114666?
The InChIKey is NYXQJMPUUVNJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N4O2.3Al/c1-22-12-13-23(2)16-17(24(3)15-14-22)8-6-7-11-25-20(26)18-9-4-5-10-19(18)21(25)27;;;/h4-5,9-10,17H,1-3,6-8,11-16H2;;;.
What are the key properties of CID 166114666?
CID 166114666 has a molecular weight of 450.44 g/mol, XLogP of 0.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166114666 is sourced from PubChem (CID 166114666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).