1,3-dimethylnaphtho[2,3-f]benzimidazol-3-ium-4,11-dione iodide

C17H13IN2O2 — CID 169494495

IUPAC1,3-dimethylnaphtho[2,3-f]benzimidazol-3-ium-4,11-dione iodide
SMILESCn1c[n+](C)c2c1C(=O)c1cc3ccccc3cc1C2=O.[I-]
InChIInChI=1S/C17H13N2O2.HI/c1-18-9-19(2)15-14(18)16(20)12-7-10-5-3-4-6-11(10)8-13(12)17(15)21;/h3-9H,1-2H3;1H/q+1;/p-1
InChIKeyLBSPLTAVJDMKOH-UHFFFAOYSA-M
MW404.21 g/mol
LogP-1.22
Rot. Bonds

About 1,3-dimethylnaphtho[2,3-f]benzimidazol-3-ium-4,11-dione iodide

1,3-dimethylnaphtho[2,3-f]benzimidazol-3-ium-4,11-dione iodide (PubChem CID 169494495) has the molecular formula C17H13IN2O2 and a molecular weight of 404.21 g/mol. Its IUPAC name is 1,3-dimethylnaphtho[2,3-f]benzimidazol-3-ium-4,11-dione iodide.

Molecular Properties

Compound Name1,3-dimethylnaphtho[2,3-f]benzimidazol-3-ium-4,11-dione iodide
PubChem CID169494495
Molecular FormulaC17H13IN2O2
Molecular Weight404.21 g/mol
Exact Mass404.00
IUPAC Name1,3-dimethylnaphtho[2,3-f]benzimidazol-3-ium-4,11-dione iodide
SMILESCn1c[n+](C)c2c1C(=O)c1cc3ccccc3cc1C2=O.[I-]
InChIInChI=1S/C17H13N2O2.HI/c1-18-9-19(2)15-14(18)16(20)12-7-10-5-3-4-6-11(10)8-13(12)17(15)21;/h3-9H,1-2H3;1H/q+1;/p-1
InChIKeyLBSPLTAVJDMKOH-UHFFFAOYSA-M
XLogP-1.22
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.21
LogP ≤ 5-1.22
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 1,3-dimethylnaphtho[2,3-f]benzimidazol-3-ium-4,11-dione iodide?
The IUPAC name of 1,3-dimethylnaphtho[2,3-f]benzimidazol-3-ium-4,11-dione iodide (CID 169494495) is 1,3-dimethylnaphtho[2,3-f]benzimidazol-3-ium-4,11-dione iodide.
What is the SMILES notation for 1,3-dimethylnaphtho[2,3-f]benzimidazol-3-ium-4,11-dione iodide?
The canonical SMILES for 1,3-dimethylnaphtho[2,3-f]benzimidazol-3-ium-4,11-dione iodide is Cn1c[n+](C)c2c1C(=O)c1cc3ccccc3cc1C2=O.[I-].
What is the InChIKey of 1,3-dimethylnaphtho[2,3-f]benzimidazol-3-ium-4,11-dione iodide?
The InChIKey is LBSPLTAVJDMKOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13N2O2.HI/c1-18-9-19(2)15-14(18)16(20)12-7-10-5-3-4-6-11(10)8-13(12)17(15)21;/h3-9H,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,3-dimethylnaphtho[2,3-f]benzimidazol-3-ium-4,11-dione iodide?
1,3-dimethylnaphtho[2,3-f]benzimidazol-3-ium-4,11-dione iodide has a molecular weight of 404.21 g/mol, XLogP of -1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylnaphtho[2,3-f]benzimidazol-3-ium-4,11-dione iodide is sourced from PubChem (CID 169494495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).