8-hydroxy-7-[[5-[(4-isocyanophenyl)diazenyl]quinolin-8-yl]diazenyl]quinoline-5-sulfonic acid

C25H15N7O4S — CID 135974886

IUPAC8-hydroxy-7-[[5-[(4-isocyanophenyl)diazenyl]quinolin-8-yl]diazenyl]quinoline-5-sulfonic acid
SMILES[C-]#[N+]c1ccc(/N=N/c2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)c3ncccc23)cc1
InChIInChI=1S/C25H15N7O4S/c1-26-15-6-8-16(9-7-15)29-30-19-10-11-20(23-17(19)4-2-12-27-23)31-32-21-14-22(37(34,35)36)18-5-3-13-28-24(18)25(21)33/h2-14,33H,(H,34,35,36)/b30-29+,32-31+
InChIKeyMDLCETQOKAGOAM-PNBBGTCESA-N
MW509.51 g/mol
LogP7.12
Rot. Bonds5

About 8-hydroxy-7-[[5-[(4-isocyanophenyl)diazenyl]quinolin-8-yl]diazenyl]quinoline-5-sulfonic acid

8-hydroxy-7-[[5-[(4-isocyanophenyl)diazenyl]quinolin-8-yl]diazenyl]quinoline-5-sulfonic acid (PubChem CID 135974886) has the molecular formula C25H15N7O4S and a molecular weight of 509.51 g/mol. Its IUPAC name is 8-hydroxy-7-[[5-[(4-isocyanophenyl)diazenyl]quinolin-8-yl]diazenyl]quinoline-5-sulfonic acid.

Molecular Properties

Compound Name8-hydroxy-7-[[5-[(4-isocyanophenyl)diazenyl]quinolin-8-yl]diazenyl]quinoline-5-sulfonic acid
PubChem CID135974886
Molecular FormulaC25H15N7O4S
Molecular Weight509.51 g/mol
Exact Mass509.09
IUPAC Name8-hydroxy-7-[[5-[(4-isocyanophenyl)diazenyl]quinolin-8-yl]diazenyl]quinoline-5-sulfonic acid
SMILES[C-]#[N+]c1ccc(/N=N/c2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)c3ncccc23)cc1
InChIInChI=1S/C25H15N7O4S/c1-26-15-6-8-16(9-7-15)29-30-19-10-11-20(23-17(19)4-2-12-27-23)31-32-21-14-22(37(34,35)36)18-5-3-13-28-24(18)25(21)33/h2-14,33H,(H,34,35,36)/b30-29+,32-31+
InChIKeyMDLCETQOKAGOAM-PNBBGTCESA-N
XLogP7.12
TPSA154.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.51
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 135788850
CID 135788850
8-hydroxy-7-[(2,3,4,5,6-pentafluorophenyl)diazenyl]quinoline-5-sulfonic acid
CID 135974849
5-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]naphthalene-1-sulfinate
CID 137142938
8-hydroxy-7-[(2-methylsulfanylphenyl)diazenyl]quinoline-5-sulfonic acid
CID 136704038
7-[(3,5-dichloro-2-pyridinyl)diazenyl]-8-hydroxyquinoline-5-sulfonic acid
CID 136823052
8-nitrosoquinoline-5-sulfonic acid
CID 121342160
3-[[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 136714819
5-[(4-sulfanylphenyl)diazenyl]quinolin-8-ol
CID 136791378
2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid
CID 136640607
8-hydroxy-5-phenyldiazenylquinoline-7-carbaldehyde
CID 135404716
4-[(8-hydroxy-5-morpholin-4-ylsulfonylquinolin-7-yl)diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 136740263
8-hydroxy-7-[[4-[(Z)-2-[4-[(8-hydroxy-5-sulfoquinolin-7-yl)methylideneamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminomethyl]quinoline-5-sulfonic acid
CID 135499365

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-7-[[5-[(4-isocyanophenyl)diazenyl]quinolin-8-yl]diazenyl]quinoline-5-sulfonic acid?
The IUPAC name of 8-hydroxy-7-[[5-[(4-isocyanophenyl)diazenyl]quinolin-8-yl]diazenyl]quinoline-5-sulfonic acid (CID 135974886) is 8-hydroxy-7-[[5-[(4-isocyanophenyl)diazenyl]quinolin-8-yl]diazenyl]quinoline-5-sulfonic acid.
What is the SMILES notation for 8-hydroxy-7-[[5-[(4-isocyanophenyl)diazenyl]quinolin-8-yl]diazenyl]quinoline-5-sulfonic acid?
The canonical SMILES for 8-hydroxy-7-[[5-[(4-isocyanophenyl)diazenyl]quinolin-8-yl]diazenyl]quinoline-5-sulfonic acid is [C-]#[N+]c1ccc(/N=N/c2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)c3ncccc23)cc1.
What is the InChIKey of 8-hydroxy-7-[[5-[(4-isocyanophenyl)diazenyl]quinolin-8-yl]diazenyl]quinoline-5-sulfonic acid?
The InChIKey is MDLCETQOKAGOAM-PNBBGTCESA-N. The full InChI is InChI=1S/C25H15N7O4S/c1-26-15-6-8-16(9-7-15)29-30-19-10-11-20(23-17(19)4-2-12-27-23)31-32-21-14-22(37(34,35)36)18-5-3-13-28-24(18)25(21)33/h2-14,33H,(H,34,35,36)/b30-29+,32-31+.
What are the key properties of 8-hydroxy-7-[[5-[(4-isocyanophenyl)diazenyl]quinolin-8-yl]diazenyl]quinoline-5-sulfonic acid?
8-hydroxy-7-[[5-[(4-isocyanophenyl)diazenyl]quinolin-8-yl]diazenyl]quinoline-5-sulfonic acid has a molecular weight of 509.51 g/mol, XLogP of 7.12, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-7-[[5-[(4-isocyanophenyl)diazenyl]quinolin-8-yl]diazenyl]quinoline-5-sulfonic acid is sourced from PubChem (CID 135974886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).