2-[[4-(4,6-dihydroxy-1,3,5-triazin-2-yl)-1-hydroxynaphthalen-2-yl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid

C26H17N7O8S — CID 136640593

IUPAC2-[[4-(4,6-dihydroxy-1,3,5-triazin-2-yl)-1-hydroxynaphthalen-2-yl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid
SMILESO=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1/N=N/c1cc(-c2nc(O)nc(O)n2)c2ccccc2c1O
InChIInChI=1S/C26H17N7O8S/c34-22-17-4-2-1-3-16(17)18(23-27-25(37)29-26(38)28-23)12-21(22)33-32-20-10-7-14(11-19(20)24(35)36)31-30-13-5-8-15(9-6-13)42(39,40)41/h1-12,34H,(H,35,36)(H,39,40,41)(H2,27,28,29,37,38)/b31-30+,33-32+
InChIKeyNFLNEFNVDDCDSA-CJQWSLHQSA-N
MW587.53 g/mol
LogP5.58
Rot. Bonds7

About 2-[[4-(4,6-dihydroxy-1,3,5-triazin-2-yl)-1-hydroxynaphthalen-2-yl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid

2-[[4-(4,6-dihydroxy-1,3,5-triazin-2-yl)-1-hydroxynaphthalen-2-yl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid (PubChem CID 136640593) has the molecular formula C26H17N7O8S and a molecular weight of 587.53 g/mol. Its IUPAC name is 2-[[4-(4,6-dihydroxy-1,3,5-triazin-2-yl)-1-hydroxynaphthalen-2-yl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(4,6-dihydroxy-1,3,5-triazin-2-yl)-1-hydroxynaphthalen-2-yl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid
PubChem CID136640593
Molecular FormulaC26H17N7O8S
Molecular Weight587.53 g/mol
Exact Mass587.09
IUPAC Name2-[[4-(4,6-dihydroxy-1,3,5-triazin-2-yl)-1-hydroxynaphthalen-2-yl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid
SMILESO=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1/N=N/c1cc(-c2nc(O)nc(O)n2)c2ccccc2c1O
InChIInChI=1S/C26H17N7O8S/c34-22-17-4-2-1-3-16(17)18(23-27-25(37)29-26(38)28-23)12-21(22)33-32-20-10-7-14(11-19(20)24(35)36)31-30-13-5-8-15(9-6-13)42(39,40)41/h1-12,34H,(H,35,36)(H,39,40,41)(H2,27,28,29,37,38)/b31-30+,33-32+
InChIKeyNFLNEFNVDDCDSA-CJQWSLHQSA-N
XLogP5.58
TPSA240.47 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500587.53
LogP ≤ 55.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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'}

Analyze 2-[[4-(4,6-dihydroxy-1,3,5-triazin-2-yl)-1-hydroxynaphthalen-2-yl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid
CID 136640607
2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(5-sulfino-2-sulfophenyl)diazenyl]benzoic acid
CID 136613898
5-(dimethylamino)-2-[(4-sulfophenyl)diazenyl]benzoic acid
CID 86059603
2-(2-hydroxy-3-phenyldiazenyl-5-sulfophenyl)benzoic acid
CID 175871554
5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136917462
CID 137177090
CID 137177090
5-[(2-carboxy-5-sulfophenyl)diazenyl]-2-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 136640610
5-[(3-carboxyphenyl)methyl]-2-[[2,4-dihydroxy-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]benzoic acid
CID 165363694
3-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]diazenyl]-5-methyl-2-sulfophenyl]-2-methyl-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 165360336
disodium;2-hydroxy-5-[[4-[4-[[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]benzoate
CID 165362969
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid
CID 3020169
trisodium;5-[[4-[4-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-oxidobenzoate
CID 136735980

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4,6-dihydroxy-1,3,5-triazin-2-yl)-1-hydroxynaphthalen-2-yl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid?
The IUPAC name of 2-[[4-(4,6-dihydroxy-1,3,5-triazin-2-yl)-1-hydroxynaphthalen-2-yl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid (CID 136640593) is 2-[[4-(4,6-dihydroxy-1,3,5-triazin-2-yl)-1-hydroxynaphthalen-2-yl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid.
What is the SMILES notation for 2-[[4-(4,6-dihydroxy-1,3,5-triazin-2-yl)-1-hydroxynaphthalen-2-yl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid?
The canonical SMILES for 2-[[4-(4,6-dihydroxy-1,3,5-triazin-2-yl)-1-hydroxynaphthalen-2-yl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid is O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1/N=N/c1cc(-c2nc(O)nc(O)n2)c2ccccc2c1O.
What is the InChIKey of 2-[[4-(4,6-dihydroxy-1,3,5-triazin-2-yl)-1-hydroxynaphthalen-2-yl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid?
The InChIKey is NFLNEFNVDDCDSA-CJQWSLHQSA-N. The full InChI is InChI=1S/C26H17N7O8S/c34-22-17-4-2-1-3-16(17)18(23-27-25(37)29-26(38)28-23)12-21(22)33-32-20-10-7-14(11-19(20)24(35)36)31-30-13-5-8-15(9-6-13)42(39,40)41/h1-12,34H,(H,35,36)(H,39,40,41)(H2,27,28,29,37,38)/b31-30+,33-32+.
What are the key properties of 2-[[4-(4,6-dihydroxy-1,3,5-triazin-2-yl)-1-hydroxynaphthalen-2-yl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid?
2-[[4-(4,6-dihydroxy-1,3,5-triazin-2-yl)-1-hydroxynaphthalen-2-yl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid has a molecular weight of 587.53 g/mol, XLogP of 5.58, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4,6-dihydroxy-1,3,5-triazin-2-yl)-1-hydroxynaphthalen-2-yl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid is sourced from PubChem (CID 136640593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).