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

C18H13N3Na2O8S2 — CID 19522

IUPACdisodium;5-acetamido-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate
SMILESCC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(/N=N/c3ccccc3)c(O)c12.[Na+].[Na+]
InChIInChI=1S/C18H15N3O8S2.2Na/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12;;/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b21-20+;;
InChIKeyWXLFIFHRGFOVCD-SERMZQFOSA-L
MW509.43 g/mol
LogP-3.26
Rot. Bonds5

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

disodium;5-acetamido-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate (PubChem CID 19522) has the molecular formula C18H13N3Na2O8S2 and a molecular weight of 509.43 g/mol. Its IUPAC name is disodium;5-acetamido-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate.

Molecular Properties

Compound Namedisodium;5-acetamido-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate
PubChem CID19522
Molecular FormulaC18H13N3Na2O8S2
Molecular Weight509.43 g/mol
Exact Mass508.99
IUPAC Namedisodium;5-acetamido-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate
SMILESCC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(/N=N/c3ccccc3)c(O)c12.[Na+].[Na+]
InChIInChI=1S/C18H15N3O8S2.2Na/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12;;/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b21-20+;;
InChIKeyWXLFIFHRGFOVCD-SERMZQFOSA-L
XLogP-3.26
TPSA188.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.43
LogP ≤ 5-3.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

C.I. Direct Blue 14
CID 6296
Lignin
CID 175586
Brilliant Black BN
CID 17293
Azo fuchsine
CID 19116
Direct Blue 218
CID 34237
C.I. Direct Blue 2
CID 17057
Direct Red 23
CID 135442957
2,7-Naphthalenedisulfonic acid, 5-(acetylamino)-4-hydroxy-3-[2-(2-methoxyphenyl)diazenyl]-, sodium salt (1:2)
CID 82167
Trypan Blue free acid
CID 6297
4-(Acetylamino)-5-hydroxy-2,7-naphthalenedisulfonic acid
CID 64955
Disodium 2-phenylazo-3,5-naphthalenedisulfonate
CID 135421794
2-Naphthalenesulfonic acid, 7-(acetylamino)-4-hydroxy-3-(2-(4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)diazenyl)-
CID 174476

Frequently Asked Questions

What is the IUPAC name of disodium;5-acetamido-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate?
The IUPAC name of disodium;5-acetamido-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate (CID 19522) is disodium;5-acetamido-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate.
What is the SMILES notation for disodium;5-acetamido-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate?
The canonical SMILES for disodium;5-acetamido-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate is CC(=O)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-acetamido-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate?
The InChIKey is WXLFIFHRGFOVCD-SERMZQFOSA-L. The full InChI is InChI=1S/C18H15N3O8S2.2Na/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12;;/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b21-20+;;.
What are the key properties of disodium;5-acetamido-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate?
disodium;5-acetamido-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate has a molecular weight of 509.43 g/mol, XLogP of -3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-acetamido-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate is sourced from PubChem (CID 19522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).