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

C20H13N3NaO7S+ — CID 135422055

IUPACsodium 3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
SMILESO=[N+]([O-])c1ccc2c(/N=N/c3ccc4ccccc4c3O)c(O)cc(S(=O)(=O)O)c2c1.[Na+]
InChIInChI=1S/C20H13N3O7S.Na/c24-17-10-18(31(28,29)30)15-9-12(23(26)27)6-7-14(15)19(17)22-21-16-8-5-11-3-1-2-4-13(11)20(16)25;/h1-10,24-25H,(H,28,29,30);/q;+1/b22-21+;
InChIKeyAMMWFYKTZVIRFN-QUABFQRHSA-N
MW462.40 g/mol
LogP1.98
Rot. Bonds4

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

sodium 3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid (PubChem CID 135422055) has the molecular formula C20H13N3NaO7S+ and a molecular weight of 462.40 g/mol. Its IUPAC name is sodium 3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid.

Molecular Properties

Compound Namesodium 3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
PubChem CID135422055
Molecular FormulaC20H13N3NaO7S+
Molecular Weight462.40 g/mol
Exact Mass462.04
IUPAC Namesodium 3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
SMILESO=[N+]([O-])c1ccc2c(/N=N/c3ccc4ccccc4c3O)c(O)cc(S(=O)(=O)O)c2c1.[Na+]
InChIInChI=1S/C20H13N3O7S.Na/c24-17-10-18(31(28,29)30)15-9-12(23(26)27)6-7-14(15)19(17)22-21-16-8-5-11-3-1-2-4-13(11)20(16)25;/h1-10,24-25H,(H,28,29,30);/q;+1/b22-21+;
InChIKeyAMMWFYKTZVIRFN-QUABFQRHSA-N
XLogP1.98
TPSA162.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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
3-hydroxy-4-[(5-hydroxy-1-sulfonaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
CID 136855555
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
3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate
CID 5101510
sodium 3-hydroxy-4-[(8-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonate
CID 135544125
sodium;chromium;3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid;5-methyl-4-[2-(5-nitro-2-oxidophenyl)hydrazinyl]pyrazol-1-ium-3-olate
CID 170846418
[1-[(1-hydroxynaphthalen-2-yl)diazenyl]-6-nitronaphthalen-2-yl] hydrogen sulfite
CID 174579795
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
sodium 2-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonate
CID 136784995

Frequently Asked Questions

What is the IUPAC name of sodium 3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid?
The IUPAC name of sodium 3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid (CID 135422055) is sodium 3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid.
What is the SMILES notation for sodium 3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid?
The canonical SMILES for sodium 3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid is O=[N+]([O-])c1ccc2c(/N=N/c3ccc4ccccc4c3O)c(O)cc(S(=O)(=O)O)c2c1.[Na+].
What is the InChIKey of sodium 3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid?
The InChIKey is AMMWFYKTZVIRFN-QUABFQRHSA-N. The full InChI is InChI=1S/C20H13N3O7S.Na/c24-17-10-18(31(28,29)30)15-9-12(23(26)27)6-7-14(15)19(17)22-21-16-8-5-11-3-1-2-4-13(11)20(16)25;/h1-10,24-25H,(H,28,29,30);/q;+1/b22-21+;.
What are the key properties of sodium 3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid?
sodium 3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid has a molecular weight of 462.40 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid is sourced from PubChem (CID 135422055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).