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

C25H22BrN3O2 — CID 171347893

IUPAC2-[3-(3-benzylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione bromide
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCCn1cc[n+](Cc2ccccc2)c1.[Br-]
InChIInChI=1S/C25H22N3O2.BrH/c29-24-21-11-4-9-20-10-5-12-22(23(20)21)25(30)28(24)14-6-13-26-15-16-27(18-26)17-19-7-2-1-3-8-19;/h1-5,7-12,15-16,18H,6,13-14,17H2;1H/q+1;/p-1
InChIKeyLECLJERRSAAYBO-UHFFFAOYSA-M
MW476.37 g/mol
LogP0.67
Rot. Bonds6

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

2-[3-(3-benzylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione bromide (PubChem CID 171347893) has the molecular formula C25H22BrN3O2 and a molecular weight of 476.37 g/mol. Its IUPAC name is 2-[3-(3-benzylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione bromide.

Molecular Properties

Compound Name2-[3-(3-benzylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione bromide
PubChem CID171347893
Molecular FormulaC25H22BrN3O2
Molecular Weight476.37 g/mol
Exact Mass475.09
IUPAC Name2-[3-(3-benzylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione bromide
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCCn1cc[n+](Cc2ccccc2)c1.[Br-]
InChIInChI=1S/C25H22N3O2.BrH/c29-24-21-11-4-9-20-10-5-12-22(23(20)21)25(30)28(24)14-6-13-26-15-16-27(18-26)17-19-7-2-1-3-8-19;/h1-5,7-12,15-16,18H,6,13-14,17H2;1H/q+1;/p-1
InChIKeyLECLJERRSAAYBO-UHFFFAOYSA-M
XLogP0.67
TPSA46.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 50.67
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-benzylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione bromide?
The IUPAC name of 2-[3-(3-benzylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione bromide (CID 171347893) is 2-[3-(3-benzylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione bromide.
What is the SMILES notation for 2-[3-(3-benzylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione bromide?
The canonical SMILES for 2-[3-(3-benzylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione bromide is O=C1c2cccc3cccc(c23)C(=O)N1CCCn1cc[n+](Cc2ccccc2)c1.[Br-].
What is the InChIKey of 2-[3-(3-benzylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione bromide?
The InChIKey is LECLJERRSAAYBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22N3O2.BrH/c29-24-21-11-4-9-20-10-5-12-22(23(20)21)25(30)28(24)14-6-13-26-15-16-27(18-26)17-19-7-2-1-3-8-19;/h1-5,7-12,15-16,18H,6,13-14,17H2;1H/q+1;/p-1.
What are the key properties of 2-[3-(3-benzylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione bromide?
2-[3-(3-benzylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione bromide has a molecular weight of 476.37 g/mol, XLogP of 0.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-benzylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione bromide is sourced from PubChem (CID 171347893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).