4-[[2-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid

C25H18N4O7S2 — CID 2749992

IUPAC4-[[2-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1ccc2c(/N=N/c3ccccc3C=Cc3nc4ccccc4[nH]3)c(O)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C25H18N4O7S2/c30-25-22(38(34,35)36)14-16-13-17(37(31,32)33)10-11-18(16)24(25)29-28-19-6-2-1-5-15(19)9-12-23-26-20-7-3-4-8-21(20)27-23/h1-14,30H,(H,26,27)(H,31,32,33)(H,34,35,36)/b12-9?,29-28+
InChIKeyDYGFYPFTTUXFLN-VIGVRISJSA-N
MW550.57 g/mol
LogP5.50
Rot. Bonds6

About 4-[[2-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid

4-[[2-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 2749992) has the molecular formula C25H18N4O7S2 and a molecular weight of 550.57 g/mol. Its IUPAC name is 4-[[2-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-[[2-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID2749992
Molecular FormulaC25H18N4O7S2
Molecular Weight550.57 g/mol
Exact Mass550.06
IUPAC Name4-[[2-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1ccc2c(/N=N/c3ccccc3C=Cc3nc4ccccc4[nH]3)c(O)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C25H18N4O7S2/c30-25-22(38(34,35)36)14-16-13-17(37(31,32)33)10-11-18(16)24(25)29-28-19-6-2-1-5-15(19)9-12-23-26-20-7-3-4-8-21(20)27-23/h1-14,30H,(H,26,27)(H,31,32,33)(H,34,35,36)/b12-9?,29-28+
InChIKeyDYGFYPFTTUXFLN-VIGVRISJSA-N
XLogP5.50
TPSA182.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.57
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136829688
sodium 3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135436497
sodium;hydride;3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 173363893
5-amino-3-[[4-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 2749997
sodium 5-[(2-carboxyphenyl)diazenyl]-6-hydroxy-7-sulfonaphthalene-2-sulfonate
CID 136502137
4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136857527
3-hydroxy-7-sulfo-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 162315735
4-[(4-tert-butylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136912425
4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136866266
3-hydroxy-4-nitrosonaphthalene-2,7-disulfonic acid;hydrate
CID 155168760
6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135467867
2-[2-(1H-benzimidazol-2-yl)ethenyl]phenol
CID 137201342

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 4-[[2-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid (CID 2749992) is 4-[[2-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-[[2-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-[[2-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid is O=S(=O)(O)c1ccc2c(/N=N/c3ccccc3C=Cc3nc4ccccc4[nH]3)c(O)c(S(=O)(=O)O)cc2c1.
What is the InChIKey of 4-[[2-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is DYGFYPFTTUXFLN-VIGVRISJSA-N. The full InChI is InChI=1S/C25H18N4O7S2/c30-25-22(38(34,35)36)14-16-13-17(37(31,32)33)10-11-18(16)24(25)29-28-19-6-2-1-5-15(19)9-12-23-26-20-7-3-4-8-21(20)27-23/h1-14,30H,(H,26,27)(H,31,32,33)(H,34,35,36)/b12-9?,29-28+.
What are the key properties of 4-[[2-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid?
4-[[2-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 550.57 g/mol, XLogP of 5.50, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 2749992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).