6-amino-5-[[4-[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

C34H28N6O5S — CID 137194224

IUPAC6-amino-5-[[4-[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
SMILESCc1cc(-c2ccc(/N=N/c3c(N)ccc4cc(S(=O)(=O)O)cc(O)c34)c(C)c2)ccc1/N=N/c1c(N)ccc2cccc(O)c12
InChIInChI=1S/C34H28N6O5S/c1-18-14-21(8-12-27(18)37-39-33-25(35)10-6-20-4-3-5-29(41)31(20)33)22-9-13-28(19(2)15-22)38-40-34-26(36)11-7-23-16-24(46(43,44)45)17-30(42)32(23)34/h3-17,41-42H,35-36H2,1-2H3,(H,43,44,45)/b39-37+,40-38+
InChIKeyWJYQTVPBOGCGNM-HVMBLDELSA-N
MW632.70 g/mol
LogP8.93
Rot. Bonds6

About 6-amino-5-[[4-[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

6-amino-5-[[4-[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 137194224) has the molecular formula C34H28N6O5S and a molecular weight of 632.70 g/mol. Its IUPAC name is 6-amino-5-[[4-[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name6-amino-5-[[4-[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
PubChem CID137194224
Molecular FormulaC34H28N6O5S
Molecular Weight632.70 g/mol
Exact Mass632.18
IUPAC Name6-amino-5-[[4-[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
SMILESCc1cc(-c2ccc(/N=N/c3c(N)ccc4cc(S(=O)(=O)O)cc(O)c34)c(C)c2)ccc1/N=N/c1c(N)ccc2cccc(O)c12
InChIInChI=1S/C34H28N6O5S/c1-18-14-21(8-12-27(18)37-39-33-25(35)10-6-20-4-3-5-29(41)31(20)33)22-9-13-28(19(2)15-22)38-40-34-26(36)11-7-23-16-24(46(43,44)45)17-30(42)32(23)34/h3-17,41-42H,35-36H2,1-2H3,(H,43,44,45)/b39-37+,40-38+
InChIKeyWJYQTVPBOGCGNM-HVMBLDELSA-N
XLogP8.93
TPSA196.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.70
LogP ≤ 58.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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 6-amino-5-[[4-[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid with MolForge

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Related Compounds

CID 170846621
CID 170846621
6-amino-5-[[4-(4-amino-3-methylphenyl)-2-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 10478742
CID 137218003
CID 137218003
disodium;6-amino-5-[[4-[4-[(2-amino-8-hydroxy-6-oxidoperoxysulfanylnaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
CID 135995385
sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421888
CID 170853974
CID 170853974
Trypan Blue, Vetec(TM) reagent grade
CID 135442966
5-amino-4-hydroxy-6-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;ethane
CID 136622133
3-amino-4-[[4-[4-[(2-amino-6-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 10328109
sodium 5-amino-3-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135421783
diazanium;5-[[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 136786560
6-amino-4-hydroxy-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135755784

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[[4-[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 6-amino-5-[[4-[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (CID 137194224) is 6-amino-5-[[4-[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 6-amino-5-[[4-[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 6-amino-5-[[4-[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is Cc1cc(-c2ccc(/N=N/c3c(N)ccc4cc(S(=O)(=O)O)cc(O)c34)c(C)c2)ccc1/N=N/c1c(N)ccc2cccc(O)c12.
What is the InChIKey of 6-amino-5-[[4-[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is WJYQTVPBOGCGNM-HVMBLDELSA-N. The full InChI is InChI=1S/C34H28N6O5S/c1-18-14-21(8-12-27(18)37-39-33-25(35)10-6-20-4-3-5-29(41)31(20)33)22-9-13-28(19(2)15-22)38-40-34-26(36)11-7-23-16-24(46(43,44)45)17-30(42)32(23)34/h3-17,41-42H,35-36H2,1-2H3,(H,43,44,45)/b39-37+,40-38+.
What are the key properties of 6-amino-5-[[4-[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
6-amino-5-[[4-[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 632.70 g/mol, XLogP of 8.93, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[[4-[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 137194224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).