1H-benzimidazol-3-ium triiodide

C7H7I3N2 — CID 138857998

IUPAC1H-benzimidazol-3-ium triiodide
SMILESI[I-]I.c1ccc2[nH+]c[nH]c2c1
InChIInChI=1S/C7H6N2.I3/c1-2-4-7-6(3-1)8-5-9-7;1-3-2/h1-5H,(H,8,9);/q;-1/p+1
InChIKeyBZFVPLGAPPSTJC-UHFFFAOYSA-O
MW499.86 g/mol
LogP-0.24
Rot. Bonds

About 1H-benzimidazol-3-ium triiodide

1H-benzimidazol-3-ium triiodide (PubChem CID 138857998) has the molecular formula C7H7I3N2 and a molecular weight of 499.86 g/mol. Its IUPAC name is 1H-benzimidazol-3-ium triiodide.

Molecular Properties

Compound Name1H-benzimidazol-3-ium triiodide
PubChem CID138857998
Molecular FormulaC7H7I3N2
Molecular Weight499.86 g/mol
Exact Mass499.77
IUPAC Name1H-benzimidazol-3-ium triiodide
SMILESI[I-]I.c1ccc2[nH+]c[nH]c2c1
InChIInChI=1S/C7H6N2.I3/c1-2-4-7-6(3-1)8-5-9-7;1-3-2/h1-5H,(H,8,9);/q;-1/p+1
InChIKeyBZFVPLGAPPSTJC-UHFFFAOYSA-O
XLogP-0.24
TPSA29.93 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.86
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1H-benzimidazol-3-ium triiodide with MolForge

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

Launch Full Analysis

Related Compounds

1H-benzimidazol-3-ium;2,2,2-trifluoroacetate
CID 67250353
1H-benzimidazol-3-ium;(Z)-4-hydroxy-4-oxobut-2-enoate
CID 139048844
1H-quinoxalin-4-ium-2-one iodide
CID 134852767
CID 131858183
CID 131858183
1H-benzimidazol-3-ium-2-ylmethanol bromide
CID 146026346
1H-imidazol-3-ium-2-yl(phenyl)diazene
CID 136701534
potassium;iron(3+);bis(2-methyl-1H-benzimidazol-3-ium);oxalate;dihydrate
CID 139198644
10H-pyrido[2,3-b]carbazol-1-ium
CID 123653836
2-(3-bromophenyl)-1H-benzimidazol-3-ium
CID 4651574
bromomethane;9H-carbazole
CID 67594562
4,5-diiodo-1H-imidazol-3-ium iodide
CID 139196924
1,5-dihydro-1,5-benzodiazepine-2,3,4-trione
CID 12917041

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-3-ium triiodide?
The IUPAC name of 1H-benzimidazol-3-ium triiodide (CID 138857998) is 1H-benzimidazol-3-ium triiodide.
What is the SMILES notation for 1H-benzimidazol-3-ium triiodide?
The canonical SMILES for 1H-benzimidazol-3-ium triiodide is I[I-]I.c1ccc2[nH+]c[nH]c2c1.
What is the InChIKey of 1H-benzimidazol-3-ium triiodide?
The InChIKey is BZFVPLGAPPSTJC-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H6N2.I3/c1-2-4-7-6(3-1)8-5-9-7;1-3-2/h1-5H,(H,8,9);/q;-1/p+1.
What are the key properties of 1H-benzimidazol-3-ium triiodide?
1H-benzimidazol-3-ium triiodide has a molecular weight of 499.86 g/mol, XLogP of -0.24, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-3-ium triiodide is sourced from PubChem (CID 138857998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).