disodium;6-amino-4-hydroxy-3-[(8-hydroxy-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate

C20H13N3Na2O8S2 — CID 165363630

IUPACdisodium;6-amino-4-hydroxy-3-[(8-hydroxy-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate
SMILESNc1ccc2cc(S(=O)(=O)[O-])c(/N=N/c3ccc4cc(S(=O)(=O)[O-])cc(O)c4c3)c(O)c2c1.[Na+].[Na+]
InChIInChI=1S/C20H15N3O8S2.2Na/c21-12-3-1-11-6-18(33(29,30)31)19(20(25)16(11)7-12)23-22-13-4-2-10-5-14(32(26,27)28)9-17(24)15(10)8-13;;/h1-9,24-25H,21H2,(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2/b23-22+;;
InChIKeyWBPPYFXPUKOADG-VPMNAVQSSA-L
MW533.45 g/mol
LogP-2.78
Rot. Bonds4

About disodium;6-amino-4-hydroxy-3-[(8-hydroxy-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate

disodium;6-amino-4-hydroxy-3-[(8-hydroxy-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate (PubChem CID 165363630) has the molecular formula C20H13N3Na2O8S2 and a molecular weight of 533.45 g/mol. Its IUPAC name is disodium;6-amino-4-hydroxy-3-[(8-hydroxy-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate.

Molecular Properties

Compound Namedisodium;6-amino-4-hydroxy-3-[(8-hydroxy-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate
PubChem CID165363630
Molecular FormulaC20H13N3Na2O8S2
Molecular Weight533.45 g/mol
Exact Mass532.99
IUPAC Namedisodium;6-amino-4-hydroxy-3-[(8-hydroxy-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate
SMILESNc1ccc2cc(S(=O)(=O)[O-])c(/N=N/c3ccc4cc(S(=O)(=O)[O-])cc(O)c4c3)c(O)c2c1.[Na+].[Na+]
InChIInChI=1S/C20H15N3O8S2.2Na/c21-12-3-1-11-6-18(33(29,30)31)19(20(25)16(11)7-12)23-22-13-4-2-10-5-14(32(26,27)28)9-17(24)15(10)8-13;;/h1-9,24-25H,21H2,(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2/b23-22+;;
InChIKeyWBPPYFXPUKOADG-VPMNAVQSSA-L
XLogP-2.78
TPSA205.60 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.45
LogP ≤ 5-2.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

trisodium;6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonate
CID 135565092
sodium 6-amino-4-hydroxy-3-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonate
CID 135666524
sodium 7-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2-sulfonate
CID 135570888
sodium 5-[(4-aminophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate
CID 135482633
sodium 6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[4-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]-2-sulfonatoanilino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
CID 137099563
lithium;sodium;6-amino-3-[[4-[(E)-2-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;2-[2-hydroxyethyl(methyl)amino]ethanol
CID 135853629
6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136917429
trisodium;7-amino-4-hydroxy-3-[[7-sulfonato-4-[[4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonate
CID 135565434
6-amino-4-hydroxy-3-[(4-phenyldiazenyl-2-propoxyphenyl)diazenyl]naphthalene-2-sulfonate
CID 135920985
disodium;6-[[2,4-dihydroxy-3-[(2-hydroxy-3-nitro-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonate
CID 135854074
6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 4189029
7-amino-4-hydroxynaphthalene-2-sulfonate
CID 22096616

Frequently Asked Questions

What is the IUPAC name of disodium;6-amino-4-hydroxy-3-[(8-hydroxy-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate?
The IUPAC name of disodium;6-amino-4-hydroxy-3-[(8-hydroxy-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate (CID 165363630) is disodium;6-amino-4-hydroxy-3-[(8-hydroxy-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate.
What is the SMILES notation for disodium;6-amino-4-hydroxy-3-[(8-hydroxy-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate?
The canonical SMILES for disodium;6-amino-4-hydroxy-3-[(8-hydroxy-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate is Nc1ccc2cc(S(=O)(=O)[O-])c(/N=N/c3ccc4cc(S(=O)(=O)[O-])cc(O)c4c3)c(O)c2c1.[Na+].[Na+].
What is the InChIKey of disodium;6-amino-4-hydroxy-3-[(8-hydroxy-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate?
The InChIKey is WBPPYFXPUKOADG-VPMNAVQSSA-L. The full InChI is InChI=1S/C20H15N3O8S2.2Na/c21-12-3-1-11-6-18(33(29,30)31)19(20(25)16(11)7-12)23-22-13-4-2-10-5-14(32(26,27)28)9-17(24)15(10)8-13;;/h1-9,24-25H,21H2,(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2/b23-22+;;.
What are the key properties of disodium;6-amino-4-hydroxy-3-[(8-hydroxy-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate?
disodium;6-amino-4-hydroxy-3-[(8-hydroxy-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate has a molecular weight of 533.45 g/mol, XLogP of -2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;6-amino-4-hydroxy-3-[(8-hydroxy-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate is sourced from PubChem (CID 165363630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).