sodium 3-hydroxy-4-[(8-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonate

C20H12N3NaO7S — CID 135544125

IUPACsodium 3-hydroxy-4-[(8-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonate
SMILESO=[N+]([O-])c1ccc2c(/N=N/c3ccc4cccc(O)c4c3)c(O)cc(S(=O)(=O)[O-])c2c1.[Na+]
InChIInChI=1S/C20H13N3O7S.Na/c24-17-3-1-2-11-4-5-12(8-15(11)17)21-22-20-14-7-6-13(23(26)27)9-16(14)19(10-18(20)25)31(28,29)30;/h1-10,24-25H,(H,28,29,30);/q;+1/p-1/b22-21+;
InChIKeyVYWWWHRMRKYGMA-QUABFQRHSA-M
MW461.39 g/mol
LogP1.64
Rot. Bonds4

About sodium 3-hydroxy-4-[(8-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonate

sodium 3-hydroxy-4-[(8-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonate (PubChem CID 135544125) has the molecular formula C20H12N3NaO7S and a molecular weight of 461.39 g/mol. Its IUPAC name is sodium 3-hydroxy-4-[(8-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 3-hydroxy-4-[(8-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonate
PubChem CID135544125
Molecular FormulaC20H12N3NaO7S
Molecular Weight461.39 g/mol
Exact Mass461.03
IUPAC Namesodium 3-hydroxy-4-[(8-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonate
SMILESO=[N+]([O-])c1ccc2c(/N=N/c3ccc4cccc(O)c4c3)c(O)cc(S(=O)(=O)[O-])c2c1.[Na+]
InChIInChI=1S/C20H13N3O7S.Na/c24-17-3-1-2-11-4-5-12(8-15(11)17)21-22-20-14-7-6-13(23(26)27)9-16(14)19(10-18(20)25)31(28,29)30;/h1-10,24-25H,(H,28,29,30);/q;+1/p-1/b22-21+;
InChIKeyVYWWWHRMRKYGMA-QUABFQRHSA-M
XLogP1.64
TPSA165.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonate
CID 135573948
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
sodium 3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 135422055
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
chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;hydrate
CID 170853738
chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate
CID 170854303
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
chromium(3+);hydron;7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;hydroxide
CID 165360776
sodium 6-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
CID 135666569
3-hydroxy-4-[(5-hydroxy-1-sulfonaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 136855555
sodium 2-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonate
CID 136784995
3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate
CID 5101510

Frequently Asked Questions

What is the IUPAC name of sodium 3-hydroxy-4-[(8-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonate?
The IUPAC name of sodium 3-hydroxy-4-[(8-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonate (CID 135544125) is sodium 3-hydroxy-4-[(8-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonate.
What is the SMILES notation for sodium 3-hydroxy-4-[(8-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonate?
The canonical SMILES for sodium 3-hydroxy-4-[(8-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonate is O=[N+]([O-])c1ccc2c(/N=N/c3ccc4cccc(O)c4c3)c(O)cc(S(=O)(=O)[O-])c2c1.[Na+].
What is the InChIKey of sodium 3-hydroxy-4-[(8-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonate?
The InChIKey is VYWWWHRMRKYGMA-QUABFQRHSA-M. The full InChI is InChI=1S/C20H13N3O7S.Na/c24-17-3-1-2-11-4-5-12(8-15(11)17)21-22-20-14-7-6-13(23(26)27)9-16(14)19(10-18(20)25)31(28,29)30;/h1-10,24-25H,(H,28,29,30);/q;+1/p-1/b22-21+;.
What are the key properties of sodium 3-hydroxy-4-[(8-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonate?
sodium 3-hydroxy-4-[(8-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonate has a molecular weight of 461.39 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-hydroxy-4-[(8-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonate is sourced from PubChem (CID 135544125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).