3-hydroxy-4-[(5-hydroxy-1-sulfonaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid

C20H13N3O10S2 — CID 136855555

IUPAC3-hydroxy-4-[(5-hydroxy-1-sulfonaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
SMILESO=[N+]([O-])c1ccc2c(/N=N/c3ccc4c(O)cccc4c3S(=O)(=O)O)c(O)cc(S(=O)(=O)O)c2c1
InChIInChI=1S/C20H13N3O10S2/c24-16-3-1-2-13-11(16)6-7-15(20(13)35(31,32)33)21-22-19-12-5-4-10(23(26)27)8-14(12)18(9-17(19)25)34(28,29)30/h1-9,24-25H,(H,28,29,30)(H,31,32,33)/b22-21+
InChIKeyJZNGMGPPXSLJHM-QURGRASLSA-N
MW519.47 g/mol
LogP4.22
Rot. Bonds5

About 3-hydroxy-4-[(5-hydroxy-1-sulfonaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid

3-hydroxy-4-[(5-hydroxy-1-sulfonaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid (PubChem CID 136855555) has the molecular formula C20H13N3O10S2 and a molecular weight of 519.47 g/mol. Its IUPAC name is 3-hydroxy-4-[(5-hydroxy-1-sulfonaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(5-hydroxy-1-sulfonaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
PubChem CID136855555
Molecular FormulaC20H13N3O10S2
Molecular Weight519.47 g/mol
Exact Mass519.00
IUPAC Name3-hydroxy-4-[(5-hydroxy-1-sulfonaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
SMILESO=[N+]([O-])c1ccc2c(/N=N/c3ccc4c(O)cccc4c3S(=O)(=O)O)c(O)cc(S(=O)(=O)O)c2c1
InChIInChI=1S/C20H13N3O10S2/c24-16-3-1-2-13-11(16)6-7-15(20(13)35(31,32)33)21-22-19-12-5-4-10(23(26)27)8-14(12)18(9-17(19)25)34(28,29)30/h1-9,24-25H,(H,28,29,30)(H,31,32,33)/b22-21+
InChIKeyJZNGMGPPXSLJHM-QURGRASLSA-N
XLogP4.22
TPSA217.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 135422055
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 19238
cobalt(3+);1-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-olate;6-nitro-1-[(2-oxidonaphthalen-1-yl)diazenyl]-4-sulfonaphthalen-2-olate
CID 170841740
disodium;chromium(3+);3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol
CID 156599392
3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate
CID 135573948
tetrasodium;8-(2-bromoprop-2-enoylamino)-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid;7-(2-bromoprop-2-enoylamino)-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid;chromium
CID 170839992
sodium 3-hydroxy-4-[(8-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonate
CID 135544125
3-hydroxy-4-(iodoamino)-7-nitronaphthalene-1-sulfonic acid
CID 142275400
CID 137216235
CID 137216235
3-hydroxy-4-[(4-nitrophenyl)methylideneamino]naphthalene-1-sulfonic acid
CID 3718556
sodium 2-[(1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-4-nitrophenolate
CID 170843186
disodium;chromium(3+);3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate;N-[7-hydroxy-8-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-1-yl]acetamide
CID 156599340

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(5-hydroxy-1-sulfonaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid?
The IUPAC name of 3-hydroxy-4-[(5-hydroxy-1-sulfonaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid (CID 136855555) is 3-hydroxy-4-[(5-hydroxy-1-sulfonaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid.
What is the SMILES notation for 3-hydroxy-4-[(5-hydroxy-1-sulfonaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid?
The canonical SMILES for 3-hydroxy-4-[(5-hydroxy-1-sulfonaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid is O=[N+]([O-])c1ccc2c(/N=N/c3ccc4c(O)cccc4c3S(=O)(=O)O)c(O)cc(S(=O)(=O)O)c2c1.
What is the InChIKey of 3-hydroxy-4-[(5-hydroxy-1-sulfonaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid?
The InChIKey is JZNGMGPPXSLJHM-QURGRASLSA-N. The full InChI is InChI=1S/C20H13N3O10S2/c24-16-3-1-2-13-11(16)6-7-15(20(13)35(31,32)33)21-22-19-12-5-4-10(23(26)27)8-14(12)18(9-17(19)25)34(28,29)30/h1-9,24-25H,(H,28,29,30)(H,31,32,33)/b22-21+.
What are the key properties of 3-hydroxy-4-[(5-hydroxy-1-sulfonaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid?
3-hydroxy-4-[(5-hydroxy-1-sulfonaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid has a molecular weight of 519.47 g/mol, XLogP of 4.22, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(5-hydroxy-1-sulfonaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid is sourced from PubChem (CID 136855555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).