2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-6-bromobenzo[de]isoquinoline-1,3-dione

C20H21BrN4O5 — CID 56654880

IUPAC2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-6-bromobenzo[de]isoquinoline-1,3-dione
SMILES[N-]=[N+]=NCCOCCOCCOCCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O
InChIInChI=1S/C20H21BrN4O5/c21-17-5-4-16-18-14(17)2-1-3-15(18)19(26)25(20(16)27)7-9-29-11-13-30-12-10-28-8-6-23-24-22/h1-5H,6-13H2
InChIKeyHLTVBNCEHFXMGH-UHFFFAOYSA-N
MW477.32 g/mol
LogP3.56
Rot. Bonds12

About 2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-6-bromobenzo[de]isoquinoline-1,3-dione

2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-6-bromobenzo[de]isoquinoline-1,3-dione (PubChem CID 56654880) has the molecular formula C20H21BrN4O5 and a molecular weight of 477.32 g/mol. Its IUPAC name is 2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-6-bromobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-6-bromobenzo[de]isoquinoline-1,3-dione
PubChem CID56654880
Molecular FormulaC20H21BrN4O5
Molecular Weight477.32 g/mol
Exact Mass476.07
IUPAC Name2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-6-bromobenzo[de]isoquinoline-1,3-dione
SMILES[N-]=[N+]=NCCOCCOCCOCCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O
InChIInChI=1S/C20H21BrN4O5/c21-17-5-4-16-18-14(17)2-1-3-15(18)19(26)25(20(16)27)7-9-29-11-13-30-12-10-28-8-6-23-24-22/h1-5H,6-13H2
InChIKeyHLTVBNCEHFXMGH-UHFFFAOYSA-N
XLogP3.56
TPSA113.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.32
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-6-bromobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-6-bromobenzo[de]isoquinoline-1,3-dione (CID 56654880) is 2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-6-bromobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-6-bromobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-6-bromobenzo[de]isoquinoline-1,3-dione is [N-]=[N+]=NCCOCCOCCOCCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O.
What is the InChIKey of 2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-6-bromobenzo[de]isoquinoline-1,3-dione?
The InChIKey is HLTVBNCEHFXMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O5/c21-17-5-4-16-18-14(17)2-1-3-15(18)19(26)25(20(16)27)7-9-29-11-13-30-12-10-28-8-6-23-24-22/h1-5H,6-13H2.
What are the key properties of 2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-6-bromobenzo[de]isoquinoline-1,3-dione?
2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-6-bromobenzo[de]isoquinoline-1,3-dione has a molecular weight of 477.32 g/mol, XLogP of 3.56, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-6-bromobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 56654880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).