6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid

C34H26N4O8S2 — CID 136714884

IUPAC6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESCc1cc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)ccc1-c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1C
InChIInChI=1S/C34H26N4O8S2/c1-19-15-23(35-37-33-29-11-7-25(47(41,42)43)17-21(29)3-13-31(33)39)5-9-27(19)28-10-6-24(16-20(28)2)36-38-34-30-12-8-26(48(44,45)46)18-22(30)4-14-32(34)40/h3-18,39-40H,1-2H3,(H,41,42,43)(H,44,45,46)/b37-35+,38-36+
InChIKeyZNCROQIXQGXEMG-ATXIYDNESA-N
MW682.74 g/mol
LogP9.01
Rot. Bonds7

About 6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid

6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 136714884) has the molecular formula C34H26N4O8S2 and a molecular weight of 682.74 g/mol. Its IUPAC name is 6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
PubChem CID136714884
Molecular FormulaC34H26N4O8S2
Molecular Weight682.74 g/mol
Exact Mass682.12
IUPAC Name6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESCc1cc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)ccc1-c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1C
InChIInChI=1S/C34H26N4O8S2/c1-19-15-23(35-37-33-29-11-7-25(47(41,42)43)17-21(29)3-13-31(33)39)5-9-27(19)28-10-6-24(16-20(28)2)36-38-34-30-12-8-26(48(44,45)46)18-22(30)4-14-32(34)40/h3-18,39-40H,1-2H3,(H,41,42,43)(H,44,45,46)/b37-35+,38-36+
InChIKeyZNCROQIXQGXEMG-ATXIYDNESA-N
XLogP9.01
TPSA198.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.74
LogP ≤ 59.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 16869
CID 170839374
CID 170839374
SODIUM 5-(4-CL-PH-AZO)-6-HO-NAPHTHALENE-2-SULFONATE(ACID ORANGE 31 C.I. 15995)
CID 137228287
sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 136502141
CID 137221884
CID 137221884
CID 170850429
CID 170850429
6-hydroxy-5-[[4-[(E)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135484801
6-hydroxy-5-[[4-[(Z)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135499323
4-[(6-ethyl-2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid
CID 136794691
CID 137221760
CID 137221760
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid
CID 3020169
sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
CID 135422001

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid (CID 136714884) is 6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid is Cc1cc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)ccc1-c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1C.
What is the InChIKey of 6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is ZNCROQIXQGXEMG-ATXIYDNESA-N. The full InChI is InChI=1S/C34H26N4O8S2/c1-19-15-23(35-37-33-29-11-7-25(47(41,42)43)17-21(29)3-13-31(33)39)5-9-27(19)28-10-6-24(16-20(28)2)36-38-34-30-12-8-26(48(44,45)46)18-22(30)4-14-32(34)40/h3-18,39-40H,1-2H3,(H,41,42,43)(H,44,45,46)/b37-35+,38-36+.
What are the key properties of 6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid?
6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 682.74 g/mol, XLogP of 9.01, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 136714884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).