sodium 5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid

C16H13N3NaO7S2+ — CID 135421794

IUPACsodium 5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
SMILESNc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3)c(O)c12.[Na+]
InChIInChI=1S/C16H13N3O7S2.Na/c17-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)19-18-10-4-2-1-3-5-10;/h1-8,20H,17H2,(H,21,22,23)(H,24,25,26);/q;+1/b19-18+;
InChIKeyKOJJEWBIWHKEIN-LTRPLHCISA-N
MW446.42 g/mol
LogP0.04
Rot. Bonds4

About sodium 5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid

sodium 5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid (PubChem CID 135421794) has the molecular formula C16H13N3NaO7S2+ and a molecular weight of 446.42 g/mol. Its IUPAC name is sodium 5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Namesodium 5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
PubChem CID135421794
Molecular FormulaC16H13N3NaO7S2+
Molecular Weight446.42 g/mol
Exact Mass446.01
IUPAC Namesodium 5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
SMILESNc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3)c(O)c12.[Na+]
InChIInChI=1S/C16H13N3O7S2.Na/c17-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)19-18-10-4-2-1-3-5-10;/h1-8,20H,17H2,(H,21,22,23)(H,24,25,26);/q;+1/b19-18+;
InChIKeyKOJJEWBIWHKEIN-LTRPLHCISA-N
XLogP0.04
TPSA179.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of sodium 5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid?
The IUPAC name of sodium 5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid (CID 135421794) is sodium 5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid.
What is the SMILES notation for sodium 5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid?
The canonical SMILES for sodium 5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid is Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3)c(O)c12.[Na+].
What is the InChIKey of sodium 5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid?
The InChIKey is KOJJEWBIWHKEIN-LTRPLHCISA-N. The full InChI is InChI=1S/C16H13N3O7S2.Na/c17-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)19-18-10-4-2-1-3-5-10;/h1-8,20H,17H2,(H,21,22,23)(H,24,25,26);/q;+1/b19-18+;.
What are the key properties of sodium 5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid?
sodium 5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid has a molecular weight of 446.42 g/mol, XLogP of 0.04, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 135421794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).