disodium;6-sulfo-2-[4-(4-sulfo-6-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate

C20H12N4Na2O12S4 — CID 146157689

IUPACdisodium;6-sulfo-2-[4-(4-sulfo-6-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate
SMILESO=S(=O)([O-])c1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc5[nH]4)cc3)[nH]c2c1.[Na+].[Na+]
InChIInChI=1S/C20H14N4O12S4.2Na/c25-37(26,27)11-5-13-17(15(7-11)39(31,32)33)23-19(21-13)9-1-2-10(4-3-9)20-22-14-6-12(38(28,29)30)8-16(18(14)24-20)40(34,35)36;;/h1-8H,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2
InChIKeyGLCJMPWWQKKJQZ-UHFFFAOYSA-L
MW674.58 g/mol
LogP-4.92
Rot. Bonds6

About disodium;6-sulfo-2-[4-(4-sulfo-6-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate

disodium;6-sulfo-2-[4-(4-sulfo-6-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate (PubChem CID 146157689) has the molecular formula C20H12N4Na2O12S4 and a molecular weight of 674.58 g/mol. Its IUPAC name is disodium;6-sulfo-2-[4-(4-sulfo-6-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate.

Molecular Properties

Compound Namedisodium;6-sulfo-2-[4-(4-sulfo-6-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate
PubChem CID146157689
Molecular FormulaC20H12N4Na2O12S4
Molecular Weight674.58 g/mol
Exact Mass673.91
IUPAC Namedisodium;6-sulfo-2-[4-(4-sulfo-6-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate
SMILESO=S(=O)([O-])c1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc5[nH]4)cc3)[nH]c2c1.[Na+].[Na+]
InChIInChI=1S/C20H14N4O12S4.2Na/c25-37(26,27)11-5-13-17(15(7-11)39(31,32)33)23-19(21-13)9-1-2-10(4-3-9)20-22-14-6-12(38(28,29)30)8-16(18(14)24-20)40(34,35)36;;/h1-8H,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2
InChIKeyGLCJMPWWQKKJQZ-UHFFFAOYSA-L
XLogP-4.92
TPSA280.50 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.58
LogP ≤ 5-4.92
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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Related Compounds

tetrasodium;2-[4-(4,6-disulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonate
CID 141179576
2-[4-[6-(trihydroxy-λ4-sulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid
CID 20725253
2-[4-(6-methyl-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid;2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid
CID 90754109
sodium 6-sulfo-1H-benzimidazole-4-sulfonate
CID 141120653
2-(6-sulfinooxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4,6-disulfonic acid
CID 20663689
2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;ethane;2-[4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid
CID 145332196
9-hydroxy-2-(4-phenylphenyl)-3H-benzo[e]benzimidazole-7-sulfonic acid
CID 10204419
5-methyl-2-[6-[[2-[4-[6-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazol-2-yl]benzenesulfonic acid
CID 59467402
sodium 2-amino-5-sulfobenzenesulfonate
CID 53470623
disodium;6-oxido-7-sulfonaphthalene-2-sulfonate
CID 101310177
sodium 4-(4-sulfophenyl)benzenesulfonic acid
CID 3084525
6-methyl-2-(4-methylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 91318855

Frequently Asked Questions

What is the IUPAC name of disodium;6-sulfo-2-[4-(4-sulfo-6-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate?
The IUPAC name of disodium;6-sulfo-2-[4-(4-sulfo-6-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate (CID 146157689) is disodium;6-sulfo-2-[4-(4-sulfo-6-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate.
What is the SMILES notation for disodium;6-sulfo-2-[4-(4-sulfo-6-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate?
The canonical SMILES for disodium;6-sulfo-2-[4-(4-sulfo-6-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate is O=S(=O)([O-])c1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc5[nH]4)cc3)[nH]c2c1.[Na+].[Na+].
What is the InChIKey of disodium;6-sulfo-2-[4-(4-sulfo-6-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate?
The InChIKey is GLCJMPWWQKKJQZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H14N4O12S4.2Na/c25-37(26,27)11-5-13-17(15(7-11)39(31,32)33)23-19(21-13)9-1-2-10(4-3-9)20-22-14-6-12(38(28,29)30)8-16(18(14)24-20)40(34,35)36;;/h1-8H,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2.
What are the key properties of disodium;6-sulfo-2-[4-(4-sulfo-6-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate?
disodium;6-sulfo-2-[4-(4-sulfo-6-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate has a molecular weight of 674.58 g/mol, XLogP of -4.92, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;6-sulfo-2-[4-(4-sulfo-6-sulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonate is sourced from PubChem (CID 146157689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).