5-amino-2-[6-(5-amino-1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione

C22H22N4O4 — CID 3491209

IUPAC5-amino-2-[6-(5-amino-1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione
SMILESNc1ccc2c(c1)C(=O)N(CCCCCCN1C(=O)c3ccc(N)cc3C1=O)C2=O
InChIInChI=1S/C22H22N4O4/c23-13-5-7-15-17(11-13)21(29)25(19(15)27)9-3-1-2-4-10-26-20(28)16-8-6-14(24)12-18(16)22(26)30/h5-8,11-12H,1-4,9-10,23-24H2
InChIKeyYZBYLZSMMAEFSN-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.30
Rot. Bonds7

About 5-amino-2-[6-(5-amino-1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione

5-amino-2-[6-(5-amino-1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione (PubChem CID 3491209) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 5-amino-2-[6-(5-amino-1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-amino-2-[6-(5-amino-1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione
PubChem CID3491209
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name5-amino-2-[6-(5-amino-1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione
SMILESNc1ccc2c(c1)C(=O)N(CCCCCCN1C(=O)c3ccc(N)cc3C1=O)C2=O
InChIInChI=1S/C22H22N4O4/c23-13-5-7-15-17(11-13)21(29)25(19(15)27)9-3-1-2-4-10-26-20(28)16-8-6-14(24)12-18(16)22(26)30/h5-8,11-12H,1-4,9-10,23-24H2
InChIKeyYZBYLZSMMAEFSN-UHFFFAOYSA-N
XLogP2.30
TPSA126.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[6-(5-amino-1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione?
The IUPAC name of 5-amino-2-[6-(5-amino-1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione (CID 3491209) is 5-amino-2-[6-(5-amino-1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione.
What is the SMILES notation for 5-amino-2-[6-(5-amino-1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione?
The canonical SMILES for 5-amino-2-[6-(5-amino-1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione is Nc1ccc2c(c1)C(=O)N(CCCCCCN1C(=O)c3ccc(N)cc3C1=O)C2=O.
What is the InChIKey of 5-amino-2-[6-(5-amino-1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione?
The InChIKey is YZBYLZSMMAEFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c23-13-5-7-15-17(11-13)21(29)25(19(15)27)9-3-1-2-4-10-26-20(28)16-8-6-14(24)12-18(16)22(26)30/h5-8,11-12H,1-4,9-10,23-24H2.
What are the key properties of 5-amino-2-[6-(5-amino-1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione?
5-amino-2-[6-(5-amino-1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione has a molecular weight of 406.44 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[6-(5-amino-1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione is sourced from PubChem (CID 3491209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).