sodium 5-[[4-[4-[[2,4-diamino-3-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid

C33H27ClN8NaO6S+ — CID 135534319

IUPACsodium 5-[[4-[4-[[2,4-diamino-3-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
SMILESCc1cc(/N=N/c2c(N)c(C)cc(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(O)c(C(=O)O)c5)cc4)cc3)c2N)c(S(=O)(=O)O)cc1Cl.[Na+]
InChIInChI=1S/C33H27ClN8O6S.Na/c1-17-13-26(29(16-25(17)34)49(46,47)48)40-42-32-30(35)18(2)14-27(31(32)36)41-38-22-9-5-20(6-10-22)19-3-7-21(8-4-19)37-39-23-11-12-28(43)24(15-23)33(44)45;/h3-16,43H,35-36H2,1-2H3,(H,44,45)(H,46,47,48);/q;+1/b39-37+,41-38+,42-40+;
InChIKeyPTVYFNNFTTXYKC-XABRKTGBSA-N
MW722.14 g/mol
LogP6.69
Rot. Bonds9

About sodium 5-[[4-[4-[[2,4-diamino-3-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid

sodium 5-[[4-[4-[[2,4-diamino-3-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid (PubChem CID 135534319) has the molecular formula C33H27ClN8NaO6S+ and a molecular weight of 722.14 g/mol. Its IUPAC name is sodium 5-[[4-[4-[[2,4-diamino-3-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Namesodium 5-[[4-[4-[[2,4-diamino-3-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
PubChem CID135534319
Molecular FormulaC33H27ClN8NaO6S+
Molecular Weight722.14 g/mol
Exact Mass721.14
IUPAC Namesodium 5-[[4-[4-[[2,4-diamino-3-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
SMILESCc1cc(/N=N/c2c(N)c(C)cc(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(O)c(C(=O)O)c5)cc4)cc3)c2N)c(S(=O)(=O)O)cc1Cl.[Na+]
InChIInChI=1S/C33H27ClN8O6S.Na/c1-17-13-26(29(16-25(17)34)49(46,47)48)40-42-32-30(35)18(2)14-27(31(32)36)41-38-22-9-5-20(6-10-22)19-3-7-21(8-4-19)37-39-23-11-12-28(43)24(15-23)33(44)45;/h3-16,43H,35-36H2,1-2H3,(H,44,45)(H,46,47,48);/q;+1/b39-37+,41-38+,42-40+;
InChIKeyPTVYFNNFTTXYKC-XABRKTGBSA-N
XLogP6.69
TPSA238.10 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.14
LogP ≤ 56.69
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'}

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Related Compounds

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
CID 137177090
CID 137177090
4-[(2,4-diamino-5-methyl-3-phenyldiazenylphenyl)diazenyl]benzenesulfonic acid
CID 3019547
CID 170844942
CID 170844942
5-[[4-[4-[(8-amino-1-hydroxy-7-phenyldiazenyl-5-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136917449
CID 131884354
CID 131884354
sodium 5-[[4-[4-[[2,4-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135422075
5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136917462
5-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid
CID 136714793
calcium;4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;hydride
CID 173363896
5-[[4-[4-[[1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid
CID 136830313
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

Frequently Asked Questions

What is the IUPAC name of sodium 5-[[4-[4-[[2,4-diamino-3-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?
The IUPAC name of sodium 5-[[4-[4-[[2,4-diamino-3-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid (CID 135534319) is sodium 5-[[4-[4-[[2,4-diamino-3-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for sodium 5-[[4-[4-[[2,4-diamino-3-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?
The canonical SMILES for sodium 5-[[4-[4-[[2,4-diamino-3-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid is Cc1cc(/N=N/c2c(N)c(C)cc(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(O)c(C(=O)O)c5)cc4)cc3)c2N)c(S(=O)(=O)O)cc1Cl.[Na+].
What is the InChIKey of sodium 5-[[4-[4-[[2,4-diamino-3-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?
The InChIKey is PTVYFNNFTTXYKC-XABRKTGBSA-N. The full InChI is InChI=1S/C33H27ClN8O6S.Na/c1-17-13-26(29(16-25(17)34)49(46,47)48)40-42-32-30(35)18(2)14-27(31(32)36)41-38-22-9-5-20(6-10-22)19-3-7-21(8-4-19)37-39-23-11-12-28(43)24(15-23)33(44)45;/h3-16,43H,35-36H2,1-2H3,(H,44,45)(H,46,47,48);/q;+1/b39-37+,41-38+,42-40+;.
What are the key properties of sodium 5-[[4-[4-[[2,4-diamino-3-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?
sodium 5-[[4-[4-[[2,4-diamino-3-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid has a molecular weight of 722.14 g/mol, XLogP of 6.69, 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-diamino-3-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 135534319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).