4-amino-5-hydroxy-6-(methyldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid

C17H15N5O7S2 — CID 135854946

IUPAC4-amino-5-hydroxy-6-(methyldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid
SMILESC/N=N/c1c(S(=O)(=O)O)cc2c(S(=O)(=O)O)cc(/N=N/c3ccccc3)c(N)c2c1O
InChIInChI=1S/C17H15N5O7S2/c1-19-22-16-13(31(27,28)29)7-10-12(30(24,25)26)8-11(15(18)14(10)17(16)23)21-20-9-5-3-2-4-6-9/h2-8,23H,18H2,1H3,(H,24,25,26)(H,27,28,29)/b21-20+,22-19+
InChIKeyHQQVGVVZGOQBOI-OUONPEQCSA-N
MW465.47 g/mol
LogP3.75
Rot. Bonds5

About 4-amino-5-hydroxy-6-(methyldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid

4-amino-5-hydroxy-6-(methyldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid (PubChem CID 135854946) has the molecular formula C17H15N5O7S2 and a molecular weight of 465.47 g/mol. Its IUPAC name is 4-amino-5-hydroxy-6-(methyldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid.

Molecular Properties

Compound Name4-amino-5-hydroxy-6-(methyldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid
PubChem CID135854946
Molecular FormulaC17H15N5O7S2
Molecular Weight465.47 g/mol
Exact Mass465.04
IUPAC Name4-amino-5-hydroxy-6-(methyldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid
SMILESC/N=N/c1c(S(=O)(=O)O)cc2c(S(=O)(=O)O)cc(/N=N/c3ccccc3)c(N)c2c1O
InChIInChI=1S/C17H15N5O7S2/c1-19-22-16-13(31(27,28)29)7-10-12(30(24,25)26)8-11(15(18)14(10)17(16)23)21-20-9-5-3-2-4-6-9/h2-8,23H,18H2,1H3,(H,24,25,26)(H,27,28,29)/b21-20+,22-19+
InChIKeyHQQVGVVZGOQBOI-OUONPEQCSA-N
XLogP3.75
TPSA204.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 53.75
H-Bond Donors ≤ 54
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'}

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Related Compounds

4-amino-5-hydroxy-6-(naphthalen-1-yldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid
CID 136688709
4-amino-5-hydroxy-3-(methyldiazenyl)-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135854949
2-[(1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,7-disulfonic acid
CID 137130409
4-amino-5-hydroxy-3-methyl-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid
CID 136621094
2-[[1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-1,7-disulfonic acid
CID 135982484
4-amino-5-hydroxy-3,6-bis[[5-hydroxy-6-[(4-methylsulfonylphenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid
CID 136621098
5-[[6-[[1-amino-7-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-8-hydroxy-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 136621109
4-amino-5-hydroxy-3-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136934696
2-[[1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]-2-(trioxidanylsulfanyl)phenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 135979748
5-[[4-[4-[(8-amino-1-hydroxy-7-phenyldiazenyl-5-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136917449
5-amino-4-hydroxy-6-[(4-nitrophenyl)diazenyl]-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 136634817
4-amino-3-[[4-[(E)-2-phenylethenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 102244456

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-hydroxy-6-(methyldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid?
The IUPAC name of 4-amino-5-hydroxy-6-(methyldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid (CID 135854946) is 4-amino-5-hydroxy-6-(methyldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid.
What is the SMILES notation for 4-amino-5-hydroxy-6-(methyldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid?
The canonical SMILES for 4-amino-5-hydroxy-6-(methyldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid is C/N=N/c1c(S(=O)(=O)O)cc2c(S(=O)(=O)O)cc(/N=N/c3ccccc3)c(N)c2c1O.
What is the InChIKey of 4-amino-5-hydroxy-6-(methyldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid?
The InChIKey is HQQVGVVZGOQBOI-OUONPEQCSA-N. The full InChI is InChI=1S/C17H15N5O7S2/c1-19-22-16-13(31(27,28)29)7-10-12(30(24,25)26)8-11(15(18)14(10)17(16)23)21-20-9-5-3-2-4-6-9/h2-8,23H,18H2,1H3,(H,24,25,26)(H,27,28,29)/b21-20+,22-19+.
What are the key properties of 4-amino-5-hydroxy-6-(methyldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid?
4-amino-5-hydroxy-6-(methyldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid has a molecular weight of 465.47 g/mol, XLogP of 3.75, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-hydroxy-6-(methyldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid is sourced from PubChem (CID 135854946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).