2,3-dimethyl-1-phenylbenzo[f]benzimidazol-3-ium-4,9-dione iodide

C19H15IN2O2 — CID 2817749

IUPAC2,3-dimethyl-1-phenylbenzo[f]benzimidazol-3-ium-4,9-dione iodide
SMILESCc1n(-c2ccccc2)c2c([n+]1C)C(=O)c1ccccc1C2=O.[I-]
InChIInChI=1S/C19H15N2O2.HI/c1-12-20(2)16-17(21(12)13-8-4-3-5-9-13)19(23)15-11-7-6-10-14(15)18(16)22;/h3-11H,1-2H3;1H/q+1;/p-1
InChIKeyFDBDJQXBYBXQFM-UHFFFAOYSA-M
MW430.25 g/mol
LogP-0.61
Rot. Bonds1

About 2,3-dimethyl-1-phenylbenzo[f]benzimidazol-3-ium-4,9-dione iodide

2,3-dimethyl-1-phenylbenzo[f]benzimidazol-3-ium-4,9-dione iodide (PubChem CID 2817749) has the molecular formula C19H15IN2O2 and a molecular weight of 430.25 g/mol. Its IUPAC name is 2,3-dimethyl-1-phenylbenzo[f]benzimidazol-3-ium-4,9-dione iodide.

Molecular Properties

Compound Name2,3-dimethyl-1-phenylbenzo[f]benzimidazol-3-ium-4,9-dione iodide
PubChem CID2817749
Molecular FormulaC19H15IN2O2
Molecular Weight430.25 g/mol
Exact Mass430.02
IUPAC Name2,3-dimethyl-1-phenylbenzo[f]benzimidazol-3-ium-4,9-dione iodide
SMILESCc1n(-c2ccccc2)c2c([n+]1C)C(=O)c1ccccc1C2=O.[I-]
InChIInChI=1S/C19H15N2O2.HI/c1-12-20(2)16-17(21(12)13-8-4-3-5-9-13)19(23)15-11-7-6-10-14(15)18(16)22;/h3-11H,1-2H3;1H/q+1;/p-1
InChIKeyFDBDJQXBYBXQFM-UHFFFAOYSA-M
XLogP-0.61
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.25
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-dimethyl-1-phenylbenzo[f]benzimidazol-3-ium-4,9-dione iodide?
The IUPAC name of 2,3-dimethyl-1-phenylbenzo[f]benzimidazol-3-ium-4,9-dione iodide (CID 2817749) is 2,3-dimethyl-1-phenylbenzo[f]benzimidazol-3-ium-4,9-dione iodide.
What is the SMILES notation for 2,3-dimethyl-1-phenylbenzo[f]benzimidazol-3-ium-4,9-dione iodide?
The canonical SMILES for 2,3-dimethyl-1-phenylbenzo[f]benzimidazol-3-ium-4,9-dione iodide is Cc1n(-c2ccccc2)c2c([n+]1C)C(=O)c1ccccc1C2=O.[I-].
What is the InChIKey of 2,3-dimethyl-1-phenylbenzo[f]benzimidazol-3-ium-4,9-dione iodide?
The InChIKey is FDBDJQXBYBXQFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15N2O2.HI/c1-12-20(2)16-17(21(12)13-8-4-3-5-9-13)19(23)15-11-7-6-10-14(15)18(16)22;/h3-11H,1-2H3;1H/q+1;/p-1.
What are the key properties of 2,3-dimethyl-1-phenylbenzo[f]benzimidazol-3-ium-4,9-dione iodide?
2,3-dimethyl-1-phenylbenzo[f]benzimidazol-3-ium-4,9-dione iodide has a molecular weight of 430.25 g/mol, XLogP of -0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-phenylbenzo[f]benzimidazol-3-ium-4,9-dione iodide is sourced from PubChem (CID 2817749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).