bis(1H-benzimidazol-3-ium);3-carboxy-4-oxidobenzenesulfonate

C21H18N4O6S — CID 139197034

IUPACbis(1H-benzimidazol-3-ium);3-carboxy-4-oxidobenzenesulfonate
SMILESO=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-].c1ccc2[nH+]c[nH]c2c1.c1ccc2[nH+]c[nH]c2c1
InChIInChI=1S/2C7H6N2.C7H6O6S/c2*1-2-4-7-6(3-1)8-5-9-7;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h2*1-5H,(H,8,9);1-3,8H,(H,9,10)(H,11,12,13)
InChIKeyOJHVTMHEBTYYIJ-UHFFFAOYSA-N
MW454.46 g/mol
LogP1.33
Rot. Bonds2

About bis(1H-benzimidazol-3-ium);3-carboxy-4-oxidobenzenesulfonate

bis(1H-benzimidazol-3-ium);3-carboxy-4-oxidobenzenesulfonate (PubChem CID 139197034) has the molecular formula C21H18N4O6S and a molecular weight of 454.46 g/mol. Its IUPAC name is bis(1H-benzimidazol-3-ium);3-carboxy-4-oxidobenzenesulfonate.

Molecular Properties

Compound Namebis(1H-benzimidazol-3-ium);3-carboxy-4-oxidobenzenesulfonate
PubChem CID139197034
Molecular FormulaC21H18N4O6S
Molecular Weight454.46 g/mol
Exact Mass454.09
IUPAC Namebis(1H-benzimidazol-3-ium);3-carboxy-4-oxidobenzenesulfonate
SMILESO=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-].c1ccc2[nH+]c[nH]c2c1.c1ccc2[nH+]c[nH]c2c1
InChIInChI=1S/2C7H6N2.C7H6O6S/c2*1-2-4-7-6(3-1)8-5-9-7;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h2*1-5H,(H,8,9);1-3,8H,(H,9,10)(H,11,12,13)
InChIKeyOJHVTMHEBTYYIJ-UHFFFAOYSA-N
XLogP1.33
TPSA177.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 bis(1H-benzimidazol-3-ium);3-carboxy-4-oxidobenzenesulfonate?
The IUPAC name of bis(1H-benzimidazol-3-ium);3-carboxy-4-oxidobenzenesulfonate (CID 139197034) is bis(1H-benzimidazol-3-ium);3-carboxy-4-oxidobenzenesulfonate.
What is the SMILES notation for bis(1H-benzimidazol-3-ium);3-carboxy-4-oxidobenzenesulfonate?
The canonical SMILES for bis(1H-benzimidazol-3-ium);3-carboxy-4-oxidobenzenesulfonate is O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-].c1ccc2[nH+]c[nH]c2c1.c1ccc2[nH+]c[nH]c2c1.
What is the InChIKey of bis(1H-benzimidazol-3-ium);3-carboxy-4-oxidobenzenesulfonate?
The InChIKey is OJHVTMHEBTYYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6N2.C7H6O6S/c2*1-2-4-7-6(3-1)8-5-9-7;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h2*1-5H,(H,8,9);1-3,8H,(H,9,10)(H,11,12,13).
What are the key properties of bis(1H-benzimidazol-3-ium);3-carboxy-4-oxidobenzenesulfonate?
bis(1H-benzimidazol-3-ium);3-carboxy-4-oxidobenzenesulfonate has a molecular weight of 454.46 g/mol, XLogP of 1.33, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-benzimidazol-3-ium);3-carboxy-4-oxidobenzenesulfonate is sourced from PubChem (CID 139197034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).