dilithium;5-[(4-methylphenyl)diazenyl]-8-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate

C23H16Li2N4O6S2 — CID 59248222

IUPACdilithium;5-[(4-methylphenyl)diazenyl]-8-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
SMILESCc1ccc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)c3cc(S(=O)(=O)[O-])ccc23)cc1.[Li+].[Li+]
InChIInChI=1S/C23H18N4O6S2.2Li/c1-15-2-4-16(5-3-15)24-26-22-12-13-23(21-14-19(35(31,32)33)10-11-20(21)22)27-25-17-6-8-18(9-7-17)34(28,29)30;;/h2-14H,1H3,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b26-24+,27-25+;;
InChIKeyQBDUKAYSHZOIEW-SRJQXOPESA-L
MW522.42 g/mol
LogP-0.20
Rot. Bonds6

About dilithium;5-[(4-methylphenyl)diazenyl]-8-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate

dilithium;5-[(4-methylphenyl)diazenyl]-8-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate (PubChem CID 59248222) has the molecular formula C23H16Li2N4O6S2 and a molecular weight of 522.42 g/mol. Its IUPAC name is dilithium;5-[(4-methylphenyl)diazenyl]-8-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate.

Molecular Properties

Compound Namedilithium;5-[(4-methylphenyl)diazenyl]-8-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
PubChem CID59248222
Molecular FormulaC23H16Li2N4O6S2
Molecular Weight522.42 g/mol
Exact Mass522.08
IUPAC Namedilithium;5-[(4-methylphenyl)diazenyl]-8-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
SMILESCc1ccc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)c3cc(S(=O)(=O)[O-])ccc23)cc1.[Li+].[Li+]
InChIInChI=1S/C23H18N4O6S2.2Li/c1-15-2-4-16(5-3-15)24-26-22-12-13-23(21-14-19(35(31,32)33)10-11-20(21)22)27-25-17-6-8-18(9-7-17)34(28,29)30;;/h2-14H,1H3,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b26-24+,27-25+;;
InChIKeyQBDUKAYSHZOIEW-SRJQXOPESA-L
XLogP-0.20
TPSA163.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.42
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
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

2-[[4-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
CID 89345714
disodium;8-[[4-[(4-acetamidophenyl)diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]-5-aminonaphthalene-2-sulfonate
CID 21118095
sodium 8-amino-5-[[4-(4-hydroxyphenyl)phenyl]diazenyl]naphthalene-2-sulfonate
CID 135488966
4-[[4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate
CID 4263355
sodium 4-[[5-[(2,4-dimethylphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate
CID 135570494
8-[[3-methyl-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-5-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-2-sulfonic acid
CID 130311482
tetrasodium;4-acetamido-5-oxido-7-sulfo-6-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonate
CID 170839376
3-amino-5-oxido-7-sulfo-6-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonate;tetramethylazanium
CID 170852705
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
5-[(2-methoxy-5-methylphenyl)diazenyl]-8-phenyldiazenylnaphthalene-2-sulfonic acid
CID 20569284

Frequently Asked Questions

What is the IUPAC name of dilithium;5-[(4-methylphenyl)diazenyl]-8-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate?
The IUPAC name of dilithium;5-[(4-methylphenyl)diazenyl]-8-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate (CID 59248222) is dilithium;5-[(4-methylphenyl)diazenyl]-8-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate.
What is the SMILES notation for dilithium;5-[(4-methylphenyl)diazenyl]-8-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate?
The canonical SMILES for dilithium;5-[(4-methylphenyl)diazenyl]-8-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate is Cc1ccc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)c3cc(S(=O)(=O)[O-])ccc23)cc1.[Li+].[Li+].
What is the InChIKey of dilithium;5-[(4-methylphenyl)diazenyl]-8-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate?
The InChIKey is QBDUKAYSHZOIEW-SRJQXOPESA-L. The full InChI is InChI=1S/C23H18N4O6S2.2Li/c1-15-2-4-16(5-3-15)24-26-22-12-13-23(21-14-19(35(31,32)33)10-11-20(21)22)27-25-17-6-8-18(9-7-17)34(28,29)30;;/h2-14H,1H3,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b26-24+,27-25+;;.
What are the key properties of dilithium;5-[(4-methylphenyl)diazenyl]-8-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate?
dilithium;5-[(4-methylphenyl)diazenyl]-8-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate has a molecular weight of 522.42 g/mol, XLogP of -0.20, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;5-[(4-methylphenyl)diazenyl]-8-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate is sourced from PubChem (CID 59248222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).