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

C19H18N3O2+ — CID 171348746

IUPAC2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione
SMILESC[n+]1ccn(CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1
InChIInChI=1S/C19H18N3O2/c1-20-11-12-21(13-20)9-4-10-22-18(23)15-7-2-5-14-6-3-8-16(17(14)15)19(22)24/h2-3,5-8,11-13H,4,9-10H2,1H3/q+1
InChIKeyBUJKJOLUAPEJMT-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.15
Rot. Bonds4

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

2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 171348746) has the molecular formula C19H18N3O2+ and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione
PubChem CID171348746
Molecular FormulaC19H18N3O2+
Molecular Weight320.37 g/mol
Exact Mass320.14
IUPAC Name2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione
SMILESC[n+]1ccn(CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1
InChIInChI=1S/C19H18N3O2/c1-20-11-12-21(13-20)9-4-10-22-18(23)15-7-2-5-14-6-3-8-16(17(14)15)19(22)24/h2-3,5-8,11-13H,4,9-10H2,1H3/q+1
InChIKeyBUJKJOLUAPEJMT-UHFFFAOYSA-N
XLogP2.15
TPSA46.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione (CID 171348746) is 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione is C[n+]1ccn(CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1.
What is the InChIKey of 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is BUJKJOLUAPEJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N3O2/c1-20-11-12-21(13-20)9-4-10-22-18(23)15-7-2-5-14-6-3-8-16(17(14)15)19(22)24/h2-3,5-8,11-13H,4,9-10H2,1H3/q+1.
What are the key properties of 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione?
2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 320.37 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 171348746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).