2-[4-(1,6-disulfobenzimidazol-2-yl)phenyl]benzimidazole-1,6-disulfonic acid

C20H14N4O12S4 — CID 10233556

IUPAC2-[4-(1,6-disulfobenzimidazol-2-yl)phenyl]benzimidazole-1,6-disulfonic acid
SMILESO=S(=O)(O)c1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5n4S(=O)(=O)O)cc3)n(S(=O)(=O)O)c2c1
InChIInChI=1S/C20H14N4O12S4/c25-37(26,27)13-5-7-15-17(9-13)23(39(31,32)33)19(21-15)11-1-2-12(4-3-11)20-22-16-8-6-14(38(28,29)30)10-18(16)24(20)40(34,35)36/h1-10H,(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)
InChIKeyAEQKCROMHSBTKF-UHFFFAOYSA-N
MW630.62 g/mol
LogP1.52
Rot. Bonds6

About 2-[4-(1,6-disulfobenzimidazol-2-yl)phenyl]benzimidazole-1,6-disulfonic acid

2-[4-(1,6-disulfobenzimidazol-2-yl)phenyl]benzimidazole-1,6-disulfonic acid (PubChem CID 10233556) has the molecular formula C20H14N4O12S4 and a molecular weight of 630.62 g/mol. Its IUPAC name is 2-[4-(1,6-disulfobenzimidazol-2-yl)phenyl]benzimidazole-1,6-disulfonic acid.

Molecular Properties

Compound Name2-[4-(1,6-disulfobenzimidazol-2-yl)phenyl]benzimidazole-1,6-disulfonic acid
PubChem CID10233556
Molecular FormulaC20H14N4O12S4
Molecular Weight630.62 g/mol
Exact Mass629.95
IUPAC Name2-[4-(1,6-disulfobenzimidazol-2-yl)phenyl]benzimidazole-1,6-disulfonic acid
SMILESO=S(=O)(O)c1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5n4S(=O)(=O)O)cc3)n(S(=O)(=O)O)c2c1
InChIInChI=1S/C20H14N4O12S4/c25-37(26,27)13-5-7-15-17(9-13)23(39(31,32)33)19(21-15)11-1-2-12(4-3-11)20-22-16-8-6-14(38(28,29)30)10-18(16)24(20)40(34,35)36/h1-10H,(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)
InChIKeyAEQKCROMHSBTKF-UHFFFAOYSA-N
XLogP1.52
TPSA253.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.62
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,6-disulfobenzimidazol-2-yl)phenyl]benzimidazole-1,6-disulfonic acid?
The IUPAC name of 2-[4-(1,6-disulfobenzimidazol-2-yl)phenyl]benzimidazole-1,6-disulfonic acid (CID 10233556) is 2-[4-(1,6-disulfobenzimidazol-2-yl)phenyl]benzimidazole-1,6-disulfonic acid.
What is the SMILES notation for 2-[4-(1,6-disulfobenzimidazol-2-yl)phenyl]benzimidazole-1,6-disulfonic acid?
The canonical SMILES for 2-[4-(1,6-disulfobenzimidazol-2-yl)phenyl]benzimidazole-1,6-disulfonic acid is O=S(=O)(O)c1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5n4S(=O)(=O)O)cc3)n(S(=O)(=O)O)c2c1.
What is the InChIKey of 2-[4-(1,6-disulfobenzimidazol-2-yl)phenyl]benzimidazole-1,6-disulfonic acid?
The InChIKey is AEQKCROMHSBTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O12S4/c25-37(26,27)13-5-7-15-17(9-13)23(39(31,32)33)19(21-15)11-1-2-12(4-3-11)20-22-16-8-6-14(38(28,29)30)10-18(16)24(20)40(34,35)36/h1-10H,(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36).
What are the key properties of 2-[4-(1,6-disulfobenzimidazol-2-yl)phenyl]benzimidazole-1,6-disulfonic acid?
2-[4-(1,6-disulfobenzimidazol-2-yl)phenyl]benzimidazole-1,6-disulfonic acid has a molecular weight of 630.62 g/mol, XLogP of 1.52, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,6-disulfobenzimidazol-2-yl)phenyl]benzimidazole-1,6-disulfonic acid is sourced from PubChem (CID 10233556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).