disodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride

C16H14N2Na2O9S2 — CID 173457469

IUPACdisodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride
SMILESO=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3ccccc3O)c(S(=O)(=O)O)cc2c1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C16H12N2O9S2.2Na.2H/c19-11-4-2-1-3-10(11)17-18-15-13(29(25,26)27)6-8-5-9(28(22,23)24)7-12(20)14(8)16(15)21;;;;/h1-7,19-21H,(H,22,23,24)(H,25,26,27);;;;/q;2*+1;2*-1/b18-17+;;;;
InChIKeyFEVXJXLXLBEJJB-MJCKVQKWSA-N
MW488.41 g/mol
LogP-2.90
Rot. Bonds4

About disodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride

disodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride (PubChem CID 173457469) has the molecular formula C16H14N2Na2O9S2 and a molecular weight of 488.41 g/mol. Its IUPAC name is disodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride.

Molecular Properties

Compound Namedisodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride
PubChem CID173457469
Molecular FormulaC16H14N2Na2O9S2
Molecular Weight488.41 g/mol
Exact Mass487.99
IUPAC Namedisodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride
SMILESO=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3ccccc3O)c(S(=O)(=O)O)cc2c1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C16H12N2O9S2.2Na.2H/c19-11-4-2-1-3-10(11)17-18-15-13(29(25,26)27)6-8-5-9(28(22,23)24)7-12(20)14(8)16(15)21;;;;/h1-7,19-21H,(H,22,23,24)(H,25,26,27);;;;/q;2*+1;2*-1/b18-17+;;;;
InChIKeyFEVXJXLXLBEJJB-MJCKVQKWSA-N
XLogP-2.90
TPSA194.15 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 5-2.90
H-Bond Donors ≤ 55
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135436511
trisodium;3-[(2-arsonatophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 172771995
4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 4147930
trisodium;4,5-dihydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 170919803
CID 165365866
CID 165365866
CID 137221871
CID 137221871
CID 156592425
CID 156592425
sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421888
CID 137218003
CID 137218003
CID 136722755
CID 136722755
3-[(4-acetyl-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 137175808
copper;ethane;4-hydroxy-3-[(2-hydroxyphenyl)diazenyl]-5,7-bis(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid;propane
CID 159954084

Frequently Asked Questions

What is the IUPAC name of disodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride?
The IUPAC name of disodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride (CID 173457469) is disodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride.
What is the SMILES notation for disodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride?
The canonical SMILES for disodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride is O=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3ccccc3O)c(S(=O)(=O)O)cc2c1.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride?
The InChIKey is FEVXJXLXLBEJJB-MJCKVQKWSA-N. The full InChI is InChI=1S/C16H12N2O9S2.2Na.2H/c19-11-4-2-1-3-10(11)17-18-15-13(29(25,26)27)6-8-5-9(28(22,23)24)7-12(20)14(8)16(15)21;;;;/h1-7,19-21H,(H,22,23,24)(H,25,26,27);;;;/q;2*+1;2*-1/b18-17+;;;;.
What are the key properties of disodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride?
disodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride has a molecular weight of 488.41 g/mol, XLogP of -2.90, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride is sourced from PubChem (CID 173457469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).