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

C21H20N4O7S — CID 139197033

IUPACbis(1H-benzimidazol-3-ium);3-carboxy-4-oxidobenzenesulfonate;hydrate
SMILESO.O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-].c1ccc2[nH+]c[nH]c2c1.c1ccc2[nH+]c[nH]c2c1
InChIInChI=1S/2C7H6N2.C7H6O6S.H2O/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);1H2
InChIKeyPCJVPVHQQWTOJO-UHFFFAOYSA-N
MW472.48 g/mol
LogP0.50
Rot. Bonds2

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

bis(1H-benzimidazol-3-ium);3-carboxy-4-oxidobenzenesulfonate;hydrate (PubChem CID 139197033) has the molecular formula C21H20N4O7S and a molecular weight of 472.48 g/mol. Its IUPAC name is bis(1H-benzimidazol-3-ium);3-carboxy-4-oxidobenzenesulfonate;hydrate.

Molecular Properties

Compound Namebis(1H-benzimidazol-3-ium);3-carboxy-4-oxidobenzenesulfonate;hydrate
PubChem CID139197033
Molecular FormulaC21H20N4O7S
Molecular Weight472.48 g/mol
Exact Mass472.11
IUPAC Namebis(1H-benzimidazol-3-ium);3-carboxy-4-oxidobenzenesulfonate;hydrate
SMILESO.O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-].c1ccc2[nH+]c[nH]c2c1.c1ccc2[nH+]c[nH]c2c1
InChIInChI=1S/2C7H6N2.C7H6O6S.H2O/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);1H2
InChIKeyPCJVPVHQQWTOJO-UHFFFAOYSA-N
XLogP0.50
TPSA208.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 50.50
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;hydrate?
The IUPAC name of bis(1H-benzimidazol-3-ium);3-carboxy-4-oxidobenzenesulfonate;hydrate (CID 139197033) is bis(1H-benzimidazol-3-ium);3-carboxy-4-oxidobenzenesulfonate;hydrate.
What is the SMILES notation for bis(1H-benzimidazol-3-ium);3-carboxy-4-oxidobenzenesulfonate;hydrate?
The canonical SMILES for bis(1H-benzimidazol-3-ium);3-carboxy-4-oxidobenzenesulfonate;hydrate is O.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;hydrate?
The InChIKey is PCJVPVHQQWTOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6N2.C7H6O6S.H2O/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);1H2.
What are the key properties of bis(1H-benzimidazol-3-ium);3-carboxy-4-oxidobenzenesulfonate;hydrate?
bis(1H-benzimidazol-3-ium);3-carboxy-4-oxidobenzenesulfonate;hydrate has a molecular weight of 472.48 g/mol, XLogP of 0.50, 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;hydrate is sourced from PubChem (CID 139197033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).