2-isoquinolin-2-ium-2-yl-1-phenanthren-3-ylethanone iodide

C25H18INO — CID 5351160

IUPAC2-isoquinolin-2-ium-2-yl-1-phenanthren-3-ylethanone iodide
SMILESO=C(C[n+]1ccc2ccccc2c1)c1ccc2ccc3ccccc3c2c1.[I-]
InChIInChI=1S/C25H18NO.HI/c27-25(17-26-14-13-18-5-1-2-7-22(18)16-26)21-12-11-20-10-9-19-6-3-4-8-23(19)24(20)15-21;/h1-16H,17H2;1H/q+1;/p-1
InChIKeyVANVCPSLXZARBM-UHFFFAOYSA-M
MW475.33 g/mol
LogP2.32
Rot. Bonds3

About 2-isoquinolin-2-ium-2-yl-1-phenanthren-3-ylethanone iodide

2-isoquinolin-2-ium-2-yl-1-phenanthren-3-ylethanone iodide (PubChem CID 5351160) has the molecular formula C25H18INO and a molecular weight of 475.33 g/mol. Its IUPAC name is 2-isoquinolin-2-ium-2-yl-1-phenanthren-3-ylethanone iodide.

Molecular Properties

Compound Name2-isoquinolin-2-ium-2-yl-1-phenanthren-3-ylethanone iodide
PubChem CID5351160
Molecular FormulaC25H18INO
Molecular Weight475.33 g/mol
Exact Mass475.04
IUPAC Name2-isoquinolin-2-ium-2-yl-1-phenanthren-3-ylethanone iodide
SMILESO=C(C[n+]1ccc2ccccc2c1)c1ccc2ccc3ccccc3c2c1.[I-]
InChIInChI=1S/C25H18NO.HI/c27-25(17-26-14-13-18-5-1-2-7-22(18)16-26)21-12-11-20-10-9-19-6-3-4-8-23(19)24(20)15-21;/h1-16H,17H2;1H/q+1;/p-1
InChIKeyVANVCPSLXZARBM-UHFFFAOYSA-M
XLogP2.32
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.33
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-isoquinolin-2-ium-2-yl-1-phenanthren-3-ylethanone iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-2-ium-2-yl-1-phenanthren-3-ylethanone iodide?
The IUPAC name of 2-isoquinolin-2-ium-2-yl-1-phenanthren-3-ylethanone iodide (CID 5351160) is 2-isoquinolin-2-ium-2-yl-1-phenanthren-3-ylethanone iodide.
What is the SMILES notation for 2-isoquinolin-2-ium-2-yl-1-phenanthren-3-ylethanone iodide?
The canonical SMILES for 2-isoquinolin-2-ium-2-yl-1-phenanthren-3-ylethanone iodide is O=C(C[n+]1ccc2ccccc2c1)c1ccc2ccc3ccccc3c2c1.[I-].
What is the InChIKey of 2-isoquinolin-2-ium-2-yl-1-phenanthren-3-ylethanone iodide?
The InChIKey is VANVCPSLXZARBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H18NO.HI/c27-25(17-26-14-13-18-5-1-2-7-22(18)16-26)21-12-11-20-10-9-19-6-3-4-8-23(19)24(20)15-21;/h1-16H,17H2;1H/q+1;/p-1.
What are the key properties of 2-isoquinolin-2-ium-2-yl-1-phenanthren-3-ylethanone iodide?
2-isoquinolin-2-ium-2-yl-1-phenanthren-3-ylethanone iodide has a molecular weight of 475.33 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-2-ium-2-yl-1-phenanthren-3-ylethanone iodide is sourced from PubChem (CID 5351160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).