sodium 6-amino-5-[(4-amino-2-chlorophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonate

C16H12ClN4NaO4S — CID 135764832

IUPACsodium 6-amino-5-[(4-amino-2-chlorophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonate
SMILESNc1ccc(/N=N/c2c(N)ccc3cc(S(=O)(=O)[O-])cc(O)c23)c(Cl)c1.[Na+]
InChIInChI=1S/C16H13ClN4O4S.Na/c17-11-6-9(18)2-4-13(11)20-21-16-12(19)3-1-8-5-10(26(23,24)25)7-14(22)15(8)16;/h1-7,22H,18-19H2,(H,23,24,25);/q;+1/p-1/b21-20+;
InChIKeyCDOZEGQRFXBOME-ANVLNOONSA-M
MW414.81 g/mol
LogP0.69
Rot. Bonds3

About sodium 6-amino-5-[(4-amino-2-chlorophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonate

sodium 6-amino-5-[(4-amino-2-chlorophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonate (PubChem CID 135764832) has the molecular formula C16H12ClN4NaO4S and a molecular weight of 414.81 g/mol. Its IUPAC name is sodium 6-amino-5-[(4-amino-2-chlorophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 6-amino-5-[(4-amino-2-chlorophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonate
PubChem CID135764832
Molecular FormulaC16H12ClN4NaO4S
Molecular Weight414.81 g/mol
Exact Mass414.02
IUPAC Namesodium 6-amino-5-[(4-amino-2-chlorophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonate
SMILESNc1ccc(/N=N/c2c(N)ccc3cc(S(=O)(=O)[O-])cc(O)c23)c(Cl)c1.[Na+]
InChIInChI=1S/C16H13ClN4O4S.Na/c17-11-6-9(18)2-4-13(11)20-21-16-12(19)3-1-8-5-10(26(23,24)25)7-14(22)15(8)16;/h1-7,22H,18-19H2,(H,23,24,25);/q;+1/p-1/b21-20+;
InChIKeyCDOZEGQRFXBOME-ANVLNOONSA-M
XLogP0.69
TPSA154.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.81
LogP ≤ 50.69
H-Bond Donors ≤ 53
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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Related Compounds

disodium;6-amino-5-[[4-[4-[(2-amino-8-hydroxy-6-oxidoperoxysulfanylnaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
CID 135995385
disodium;6-amino-5-[(4-chloro-2-sulfophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate
CID 102267590
disodium;6-amino-4-hydroxy-5-[[4-[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonate
CID 165363023
CID 170846621
CID 170846621
CID 170853974
CID 170853974
sodium 5-[[2-[(4-acetamidophenyl)-phenylsulfamoyl]phenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonate
CID 135765401
6-amino-5-[[4-[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137194224
sodium 6-amino-5-[[3-[(2-ethylphenyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
CID 135750084
6-amino-5-[[4-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136634101
diazanium;5-[[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 136786560
7-amino-4-hydroxynaphthalene-2-sulfonate
CID 22096616
disodium;6-amino-4-hydroxy-3-[(8-hydroxy-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate
CID 165363630

Frequently Asked Questions

What is the IUPAC name of sodium 6-amino-5-[(4-amino-2-chlorophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonate?
The IUPAC name of sodium 6-amino-5-[(4-amino-2-chlorophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonate (CID 135764832) is sodium 6-amino-5-[(4-amino-2-chlorophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonate.
What is the SMILES notation for sodium 6-amino-5-[(4-amino-2-chlorophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonate?
The canonical SMILES for sodium 6-amino-5-[(4-amino-2-chlorophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonate is Nc1ccc(/N=N/c2c(N)ccc3cc(S(=O)(=O)[O-])cc(O)c23)c(Cl)c1.[Na+].
What is the InChIKey of sodium 6-amino-5-[(4-amino-2-chlorophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonate?
The InChIKey is CDOZEGQRFXBOME-ANVLNOONSA-M. The full InChI is InChI=1S/C16H13ClN4O4S.Na/c17-11-6-9(18)2-4-13(11)20-21-16-12(19)3-1-8-5-10(26(23,24)25)7-14(22)15(8)16;/h1-7,22H,18-19H2,(H,23,24,25);/q;+1/p-1/b21-20+;.
What are the key properties of sodium 6-amino-5-[(4-amino-2-chlorophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonate?
sodium 6-amino-5-[(4-amino-2-chlorophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonate has a molecular weight of 414.81 g/mol, XLogP of 0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-amino-5-[(4-amino-2-chlorophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonate is sourced from PubChem (CID 135764832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).