2-[3-(3-ethylimidazol-1-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide

C20H20IN3O2 — CID 171352827

IUPAC2-[3-(3-ethylimidazol-1-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide
SMILESCCn1cc[n+](CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1.[I-]
InChIInChI=1S/C20H20N3O2.HI/c1-2-21-12-13-22(14-21)10-5-11-23-19(24)16-8-3-6-15-7-4-9-17(18(15)16)20(23)25;/h3-4,6-9,12-14H,2,5,10-11H2,1H3;1H/q+1;/p-1
InChIKeyNORGXTDZIWOONB-UHFFFAOYSA-M
MW461.30 g/mol
LogP-0.36
Rot. Bonds5

About 2-[3-(3-ethylimidazol-1-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide

2-[3-(3-ethylimidazol-1-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide (PubChem CID 171352827) has the molecular formula C20H20IN3O2 and a molecular weight of 461.30 g/mol. Its IUPAC name is 2-[3-(3-ethylimidazol-1-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide.

Molecular Properties

Compound Name2-[3-(3-ethylimidazol-1-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide
PubChem CID171352827
Molecular FormulaC20H20IN3O2
Molecular Weight461.30 g/mol
Exact Mass461.06
IUPAC Name2-[3-(3-ethylimidazol-1-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide
SMILESCCn1cc[n+](CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1.[I-]
InChIInChI=1S/C20H20N3O2.HI/c1-2-21-12-13-22(14-21)10-5-11-23-19(24)16-8-3-6-15-7-4-9-17(18(15)16)20(23)25;/h3-4,6-9,12-14H,2,5,10-11H2,1H3;1H/q+1;/p-1
InChIKeyNORGXTDZIWOONB-UHFFFAOYSA-M
XLogP-0.36
TPSA46.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.30
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethylimidazol-1-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide?
The IUPAC name of 2-[3-(3-ethylimidazol-1-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide (CID 171352827) is 2-[3-(3-ethylimidazol-1-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide.
What is the SMILES notation for 2-[3-(3-ethylimidazol-1-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide?
The canonical SMILES for 2-[3-(3-ethylimidazol-1-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide is CCn1cc[n+](CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1.[I-].
What is the InChIKey of 2-[3-(3-ethylimidazol-1-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide?
The InChIKey is NORGXTDZIWOONB-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20N3O2.HI/c1-2-21-12-13-22(14-21)10-5-11-23-19(24)16-8-3-6-15-7-4-9-17(18(15)16)20(23)25;/h3-4,6-9,12-14H,2,5,10-11H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[3-(3-ethylimidazol-1-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide?
2-[3-(3-ethylimidazol-1-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide has a molecular weight of 461.30 g/mol, XLogP of -0.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethylimidazol-1-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide is sourced from PubChem (CID 171352827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).