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

C25H19N5O7S2 — CID 2749997

IUPAC5-amino-3-[[4-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESNc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(C=Cc4nc5ccccc5[nH]4)cc3)c(O)c12
InChIInChI=1S/C25H19N5O7S2/c26-18-13-17(38(32,33)34)11-15-12-21(39(35,36)37)24(25(31)23(15)18)30-29-16-8-5-14(6-9-16)7-10-22-27-19-3-1-2-4-20(19)28-22/h1-13,31H,26H2,(H,27,28)(H,32,33,34)(H,35,36,37)/b10-7?,30-29+
InChIKeyYFCPNBURVWUWDE-UFRFEBDCSA-N
MW565.59 g/mol
LogP5.08
Rot. Bonds6

About 5-amino-3-[[4-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

5-amino-3-[[4-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 2749997) has the molecular formula C25H19N5O7S2 and a molecular weight of 565.59 g/mol. Its IUPAC name is 5-amino-3-[[4-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name5-amino-3-[[4-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID2749997
Molecular FormulaC25H19N5O7S2
Molecular Weight565.59 g/mol
Exact Mass565.07
IUPAC Name5-amino-3-[[4-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESNc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(C=Cc4nc5ccccc5[nH]4)cc3)c(O)c12
InChIInChI=1S/C25H19N5O7S2/c26-18-13-17(38(32,33)34)11-15-12-21(39(35,36)37)24(25(31)23(15)18)30-29-16-8-5-14(6-9-16)7-10-22-27-19-3-1-2-4-20(19)28-22/h1-13,31H,26H2,(H,27,28)(H,32,33,34)(H,35,36,37)/b10-7?,30-29+
InChIKeyYFCPNBURVWUWDE-UFRFEBDCSA-N
XLogP5.08
TPSA208.39 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.59
LogP ≤ 55.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 170854290
CID 170854290
4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 136502364
4-[[2-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 2749992
4-amino-5-hydroxy-3-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136934696
sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135436511
disodium;8-amino-2-[[4-[4-[(8-amino-1-oxido-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate
CID 170850178
CID 137221871
CID 137221871
CID 156592425
CID 156592425
5-amino-3-[[4-[[5-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-4-methoxy-2-methylphenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 170845452
Trypan Blue, Vetec(TM) reagent grade
CID 135442966
trisodium;4,5-dihydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 170919803
sodium 5-amino-3-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135421783

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[[4-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 5-amino-3-[[4-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (CID 2749997) is 5-amino-3-[[4-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 5-amino-3-[[4-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 5-amino-3-[[4-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(C=Cc4nc5ccccc5[nH]4)cc3)c(O)c12.
What is the InChIKey of 5-amino-3-[[4-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is YFCPNBURVWUWDE-UFRFEBDCSA-N. The full InChI is InChI=1S/C25H19N5O7S2/c26-18-13-17(38(32,33)34)11-15-12-21(39(35,36)37)24(25(31)23(15)18)30-29-16-8-5-14(6-9-16)7-10-22-27-19-3-1-2-4-20(19)28-22/h1-13,31H,26H2,(H,27,28)(H,32,33,34)(H,35,36,37)/b10-7?,30-29+.
What are the key properties of 5-amino-3-[[4-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
5-amino-3-[[4-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 565.59 g/mol, XLogP of 5.08, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[[4-[2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 2749997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).