4,8-dioxo-3,5-dihydroimidazo[4,5-f]benzimidazole-2,6-disulfonamide

C8H6N6O6S2 — CID 23326368

IUPAC4,8-dioxo-3,5-dihydroimidazo[4,5-f]benzimidazole-2,6-disulfonamide
SMILESNS(=O)(=O)c1nc2c([nH]1)C(=O)c1[nH]c(S(N)(=O)=O)nc1C2=O
InChIInChI=1S/C8H6N6O6S2/c9-21(17,18)7-11-1-2(12-7)6(16)4-3(5(1)15)13-8(14-4)22(10,19)20/h(H,11,12)(H,13,14)(H2,9,17,18)(H2,10,19,20)
InChIKeyIGXQSDPSXSIIJM-UHFFFAOYSA-N
MW346.31 g/mol
LogP-2.80
Rot. Bonds2

About 4,8-dioxo-3,5-dihydroimidazo[4,5-f]benzimidazole-2,6-disulfonamide

4,8-dioxo-3,5-dihydroimidazo[4,5-f]benzimidazole-2,6-disulfonamide (PubChem CID 23326368) has the molecular formula C8H6N6O6S2 and a molecular weight of 346.31 g/mol. Its IUPAC name is 4,8-dioxo-3,5-dihydroimidazo[4,5-f]benzimidazole-2,6-disulfonamide.

Molecular Properties

Compound Name4,8-dioxo-3,5-dihydroimidazo[4,5-f]benzimidazole-2,6-disulfonamide
PubChem CID23326368
Molecular FormulaC8H6N6O6S2
Molecular Weight346.31 g/mol
Exact Mass345.98
IUPAC Name4,8-dioxo-3,5-dihydroimidazo[4,5-f]benzimidazole-2,6-disulfonamide
SMILESNS(=O)(=O)c1nc2c([nH]1)C(=O)c1[nH]c(S(N)(=O)=O)nc1C2=O
InChIInChI=1S/C8H6N6O6S2/c9-21(17,18)7-11-1-2(12-7)6(16)4-3(5(1)15)13-8(14-4)22(10,19)20/h(H,11,12)(H,13,14)(H2,9,17,18)(H2,10,19,20)
InChIKeyIGXQSDPSXSIIJM-UHFFFAOYSA-N
XLogP-2.80
TPSA211.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 5-2.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,8-dioxo-3,5-dihydroimidazo[4,5-f]benzimidazole-2,6-disulfonamide?
The IUPAC name of 4,8-dioxo-3,5-dihydroimidazo[4,5-f]benzimidazole-2,6-disulfonamide (CID 23326368) is 4,8-dioxo-3,5-dihydroimidazo[4,5-f]benzimidazole-2,6-disulfonamide.
What is the SMILES notation for 4,8-dioxo-3,5-dihydroimidazo[4,5-f]benzimidazole-2,6-disulfonamide?
The canonical SMILES for 4,8-dioxo-3,5-dihydroimidazo[4,5-f]benzimidazole-2,6-disulfonamide is NS(=O)(=O)c1nc2c([nH]1)C(=O)c1[nH]c(S(N)(=O)=O)nc1C2=O.
What is the InChIKey of 4,8-dioxo-3,5-dihydroimidazo[4,5-f]benzimidazole-2,6-disulfonamide?
The InChIKey is IGXQSDPSXSIIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N6O6S2/c9-21(17,18)7-11-1-2(12-7)6(16)4-3(5(1)15)13-8(14-4)22(10,19)20/h(H,11,12)(H,13,14)(H2,9,17,18)(H2,10,19,20).
What are the key properties of 4,8-dioxo-3,5-dihydroimidazo[4,5-f]benzimidazole-2,6-disulfonamide?
4,8-dioxo-3,5-dihydroimidazo[4,5-f]benzimidazole-2,6-disulfonamide has a molecular weight of 346.31 g/mol, XLogP of -2.80, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dioxo-3,5-dihydroimidazo[4,5-f]benzimidazole-2,6-disulfonamide is sourced from PubChem (CID 23326368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).