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

C19H18IN3O2 — CID 171349340

IUPAC2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide
SMILESC[n+]1ccn(CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1.[I-]
InChIInChI=1S/C19H18N3O2.HI/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;1H/q+1;/p-1
InChIKeyBLEXKLJJQUZEJA-UHFFFAOYSA-M
MW447.28 g/mol
LogP-0.84
Rot. Bonds4

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

2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide (PubChem CID 171349340) has the molecular formula C19H18IN3O2 and a molecular weight of 447.28 g/mol. Its IUPAC name is 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide.

Molecular Properties

Compound Name2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide
PubChem CID171349340
Molecular FormulaC19H18IN3O2
Molecular Weight447.28 g/mol
Exact Mass447.04
IUPAC Name2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide
SMILESC[n+]1ccn(CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1.[I-]
InChIInChI=1S/C19H18N3O2.HI/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;1H/q+1;/p-1
InChIKeyBLEXKLJJQUZEJA-UHFFFAOYSA-M
XLogP-0.84
TPSA46.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 5-0.84
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-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide?
The IUPAC name of 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide (CID 171349340) is 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide.
What is the SMILES notation for 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide?
The canonical SMILES for 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide is C[n+]1ccn(CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1.[I-].
What is the InChIKey of 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide?
The InChIKey is BLEXKLJJQUZEJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18N3O2.HI/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;1H/q+1;/p-1.
What are the key properties of 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide?
2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide has a molecular weight of 447.28 g/mol, XLogP of -0.84, 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 iodide is sourced from PubChem (CID 171349340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).