sodium 5-[[4-[4-[[2,4-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid

C35H24N6NaO8S+ — CID 135422075

IUPACsodium 5-[[4-[4-[[2,4-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(O)c(/N=N/c5ccc(S(=O)(=O)O)c6ccccc56)c4O)cc3)cc2)ccc1O.[Na+]
InChIInChI=1S/C35H24N6O8S.Na/c42-30-16-13-24(19-27(30)35(45)46)38-36-22-9-5-20(6-10-22)21-7-11-23(12-8-21)37-40-29-14-17-31(43)33(34(29)44)41-39-28-15-18-32(50(47,48)49)26-4-2-1-3-25(26)28;/h1-19,42-44H,(H,45,46)(H,47,48,49);/q;+1/b38-36+,40-37+,41-39+;
InChIKeyKHSSYBQVSWTNCT-IRQVUCFFSA-N
MW711.67 g/mol
LogP6.82
Rot. Bonds9

About sodium 5-[[4-[4-[[2,4-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid

sodium 5-[[4-[4-[[2,4-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid (PubChem CID 135422075) has the molecular formula C35H24N6NaO8S+ and a molecular weight of 711.67 g/mol. Its IUPAC name is sodium 5-[[4-[4-[[2,4-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Namesodium 5-[[4-[4-[[2,4-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
PubChem CID135422075
Molecular FormulaC35H24N6NaO8S+
Molecular Weight711.67 g/mol
Exact Mass711.13
IUPAC Namesodium 5-[[4-[4-[[2,4-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(O)c(/N=N/c5ccc(S(=O)(=O)O)c6ccccc56)c4O)cc3)cc2)ccc1O.[Na+]
InChIInChI=1S/C35H24N6O8S.Na/c42-30-16-13-24(19-27(30)35(45)46)38-36-22-9-5-20(6-10-22)21-7-11-23(12-8-21)37-40-29-14-17-31(43)33(34(29)44)41-39-28-15-18-32(50(47,48)49)26-4-2-1-3-25(26)28;/h1-19,42-44H,(H,45,46)(H,47,48,49);/q;+1/b38-36+,40-37+,41-39+;
InChIKeyKHSSYBQVSWTNCT-IRQVUCFFSA-N
XLogP6.82
TPSA226.52 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.67
LogP ≤ 56.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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

CID 137177090
CID 137177090
5-[[4-[4-[(8-amino-1-hydroxy-7-phenyldiazenyl-5-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136917449
trisodium 5-{(E)-[4'-((Z)-{4-[(E)-(8-amino-1-hydroxy-6-sulfonato-3-sulfonothioato-2-naphthyl)diazenyl]-1-naphthyl}diazenyl)[1,1'-biphenyl]-4-yl]diazenyl}-2-hydroxybenzoate
CID 137185022
disodium;2-hydroxy-5-[[4-[4-[[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]benzoate
CID 165362969
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-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135565243
CID 137242223
CID 137242223
2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid
CID 136640607
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-[(4-hydroxy-3-propan-2-ylphenyl)diazenyl]naphthalene-1-sulfonic acid
CID 135600701
trisodium;3-[[3-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]-2-hydroxy-5-sulfonatobenzoate
CID 165363100

Frequently Asked Questions

What is the IUPAC name of sodium 5-[[4-[4-[[2,4-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?
The IUPAC name of sodium 5-[[4-[4-[[2,4-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid (CID 135422075) is sodium 5-[[4-[4-[[2,4-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for sodium 5-[[4-[4-[[2,4-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?
The canonical SMILES for sodium 5-[[4-[4-[[2,4-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid is O=C(O)c1cc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(O)c(/N=N/c5ccc(S(=O)(=O)O)c6ccccc56)c4O)cc3)cc2)ccc1O.[Na+].
What is the InChIKey of sodium 5-[[4-[4-[[2,4-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?
The InChIKey is KHSSYBQVSWTNCT-IRQVUCFFSA-N. The full InChI is InChI=1S/C35H24N6O8S.Na/c42-30-16-13-24(19-27(30)35(45)46)38-36-22-9-5-20(6-10-22)21-7-11-23(12-8-21)37-40-29-14-17-31(43)33(34(29)44)41-39-28-15-18-32(50(47,48)49)26-4-2-1-3-25(26)28;/h1-19,42-44H,(H,45,46)(H,47,48,49);/q;+1/b38-36+,40-37+,41-39+;.
What are the key properties of sodium 5-[[4-[4-[[2,4-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?
sodium 5-[[4-[4-[[2,4-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid has a molecular weight of 711.67 g/mol, XLogP of 6.82, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[[4-[4-[[2,4-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 135422075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).