trisodium;3-[(2-arsonatophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid

C16H11AsN2Na3O11S2+ — CID 172771995

IUPACtrisodium;3-[(2-arsonatophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C16H13AsN2O11S2.3Na/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24;;;/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30);;;/q;3*+1/p-2/b19-18+;;;
InChIKeyNBVFGAJJMPGDDH-HRBIVCMLSA-L
MW615.29 g/mol
LogP-9.53
Rot. Bonds5

About trisodium;3-[(2-arsonatophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid

trisodium;3-[(2-arsonatophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid (PubChem CID 172771995) has the molecular formula C16H11AsN2Na3O11S2+ and a molecular weight of 615.29 g/mol. Its IUPAC name is trisodium;3-[(2-arsonatophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Nametrisodium;3-[(2-arsonatophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
PubChem CID172771995
Molecular FormulaC16H11AsN2Na3O11S2+
Molecular Weight615.29 g/mol
Exact Mass614.87
IUPAC Nametrisodium;3-[(2-arsonatophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C16H13AsN2O11S2.3Na/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24;;;/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30);;;/q;3*+1/p-2/b19-18+;;;
InChIKeyNBVFGAJJMPGDDH-HRBIVCMLSA-L
XLogP-9.53
TPSA237.11 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.29
LogP ≤ 5-9.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride
CID 173457469
sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135436511
trisodium;4,5-dihydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 170919803
4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 4147930
CID 137221871
CID 137221871
CID 156592425
CID 156592425
CID 165365866
CID 165365866
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
tetrasodium;4-[(2-arsonatophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate
CID 172688639
3-[(4-acetyl-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 137175808

Frequently Asked Questions

What is the IUPAC name of trisodium;3-[(2-arsonatophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of trisodium;3-[(2-arsonatophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid (CID 172771995) is trisodium;3-[(2-arsonatophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for trisodium;3-[(2-arsonatophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for trisodium;3-[(2-arsonatophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid is O=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;3-[(2-arsonatophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is NBVFGAJJMPGDDH-HRBIVCMLSA-L. The full InChI is InChI=1S/C16H13AsN2O11S2.3Na/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24;;;/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30);;;/q;3*+1/p-2/b19-18+;;;.
What are the key properties of trisodium;3-[(2-arsonatophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid?
trisodium;3-[(2-arsonatophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 615.29 g/mol, XLogP of -9.53, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;3-[(2-arsonatophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 172771995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).