5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid

C25H20N8O6S — CID 136917462

IUPAC5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
SMILESNc1cc(N)c(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1/N=N/c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C25H20N8O6S/c26-20-12-21(27)23(33-30-16-5-8-18(9-6-16)40(37,38)39)13-22(20)32-29-15-3-1-14(2-4-15)28-31-17-7-10-24(34)19(11-17)25(35)36/h1-13,34H,26-27H2,(H,35,36)(H,37,38,39)/b31-28+,32-29+,33-30+
InChIKeyQNWGOOSQFMNLAX-MSMGOPBLSA-N
MW560.55 g/mol
LogP6.75
Rot. Bonds8

About 5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid

5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid (PubChem CID 136917462) has the molecular formula C25H20N8O6S and a molecular weight of 560.55 g/mol. Its IUPAC name is 5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
PubChem CID136917462
Molecular FormulaC25H20N8O6S
Molecular Weight560.55 g/mol
Exact Mass560.12
IUPAC Name5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
SMILESNc1cc(N)c(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1/N=N/c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C25H20N8O6S/c26-20-12-21(27)23(33-30-16-5-8-18(9-6-16)40(37,38)39)13-22(20)32-29-15-3-1-14(2-4-15)28-31-17-7-10-24(34)19(11-17)25(35)36/h1-13,34H,26-27H2,(H,35,36)(H,37,38,39)/b31-28+,32-29+,33-30+
InChIKeyQNWGOOSQFMNLAX-MSMGOPBLSA-N
XLogP6.75
TPSA238.10 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500560.55
LogP ≤ 56.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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'}

Analyze 5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid with MolForge

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Related Compounds

CID 170844942
CID 170844942
CID 137177090
CID 137177090
sodium 5-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135534396
5-[[4-[4-[[4-[(2,4-diaminophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 165362994
4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate
CID 3746741
4-[[2,4-diamino-5-[[3-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid
CID 165363256
CID 170845739
CID 170845739
disodium;8-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-[(2,4-diaminophenyl)diazenyl]naphthalene-2-sulfonate
CID 165362993
5-[[4-[4-[[2,4-diamino-5-[[8-hydroxy-3,6-disulfo-7-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 165430232
5-[[4-[[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 137492459
4-[[2,4-dihydroxy-5-[(4-hydroxyphenyl)diazenyl]phenyl]diazenyl]benzenesulfonic acid
CID 136679511
5-[[4-(ethenylsulfamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid
CID 4076883

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid (CID 136917462) is 5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid is Nc1cc(N)c(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1/N=N/c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?
The InChIKey is QNWGOOSQFMNLAX-MSMGOPBLSA-N. The full InChI is InChI=1S/C25H20N8O6S/c26-20-12-21(27)23(33-30-16-5-8-18(9-6-16)40(37,38)39)13-22(20)32-29-15-3-1-14(2-4-15)28-31-17-7-10-24(34)19(11-17)25(35)36/h1-13,34H,26-27H2,(H,35,36)(H,37,38,39)/b31-28+,32-29+,33-30+.
What are the key properties of 5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?
5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid has a molecular weight of 560.55 g/mol, XLogP of 6.75, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 136917462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).