disodium;5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate

C16H11N3Na2O7S2 — CID 19116

IUPACdisodium;5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate
SMILESNc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(/N=N/c3ccccc3)c(O)c12.[Na+].[Na+]
InChIInChI=1S/C16H13N3O7S2.2Na/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;2*+1/p-2/b19-18+;;
InChIKeyLQJVOKWHGUAUHK-BUFQOAPZSA-L
MW467.39 g/mol
LogP-3.64
Rot. Bonds4

About disodium;5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate

disodium;5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate (PubChem CID 19116) has the molecular formula C16H11N3Na2O7S2 and a molecular weight of 467.39 g/mol. Its IUPAC name is disodium;5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate.

Molecular Properties

Compound Namedisodium;5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate
PubChem CID19116
Molecular FormulaC16H11N3Na2O7S2
Molecular Weight467.39 g/mol
Exact Mass466.98
IUPAC Namedisodium;5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate
SMILESNc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(/N=N/c3ccccc3)c(O)c12.[Na+].[Na+]
InChIInChI=1S/C16H13N3O7S2.2Na/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;2*+1/p-2/b19-18+;;
InChIKeyLQJVOKWHGUAUHK-BUFQOAPZSA-L
XLogP-3.64
TPSA185.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 5-3.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

C.I. Direct Blue 14
CID 6296
C.I. Direct Blue 53
CID 9409
Amaranth
CID 13506
C.I. Acid Orange 10
CID 16015
FD&C yellow 6
CID 17730
1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-(1-hydroxy-2-naphthalenyl)diazenyl)-
CID 19098
Azorubine
CID 19118
Lignin
CID 175586
C.I. Acid Red 1
CID 19522
Acid Red 26
CID 19579
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-(2-(4-nitrophenyl)diazenyl)-6-(2-phenyldiazenyl)-, sodium salt (1:?)
CID 135442942
Thorin
CID 77269

Frequently Asked Questions

What is the IUPAC name of disodium;5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate?
The IUPAC name of disodium;5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate (CID 19116) is disodium;5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate.
What is the SMILES notation for disodium;5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate?
The canonical SMILES for disodium;5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate is Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(/N=N/c3ccccc3)c(O)c12.[Na+].[Na+].
What is the InChIKey of disodium;5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate?
The InChIKey is LQJVOKWHGUAUHK-BUFQOAPZSA-L. The full InChI is InChI=1S/C16H13N3O7S2.2Na/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;2*+1/p-2/b19-18+;;.
What are the key properties of disodium;5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate?
disodium;5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate has a molecular weight of 467.39 g/mol, XLogP of -3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate is sourced from PubChem (CID 19116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).