sodium 7-hydroxy-8-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate

C24H19N4NaO7S2 — CID 156676683

IUPACsodium 7-hydroxy-8-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate
SMILESCc1cc(S(=O)(=O)O)ccc1/N=N/c1ccc(/N=N/c2c(O)ccc3cccc(S(=O)(=O)[O-])c23)c(C)c1.[Na+]
InChIInChI=1S/C24H20N4O7S2.Na/c1-14-12-17(25-26-20-10-8-18(13-15(20)2)36(30,31)32)7-9-19(14)27-28-24-21(29)11-6-16-4-3-5-22(23(16)24)37(33,34)35;/h3-13,29H,1-2H3,(H,30,31,32)(H,33,34,35);/q;+1/p-1/b26-25+,28-27+;
InChIKeyNFMCHIASHYBNPO-UFVBRFPFSA-M
MW562.56 g/mol
LogP3.15
Rot. Bonds6

About sodium 7-hydroxy-8-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate

sodium 7-hydroxy-8-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate (PubChem CID 156676683) has the molecular formula C24H19N4NaO7S2 and a molecular weight of 562.56 g/mol. Its IUPAC name is sodium 7-hydroxy-8-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 7-hydroxy-8-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate
PubChem CID156676683
Molecular FormulaC24H19N4NaO7S2
Molecular Weight562.56 g/mol
Exact Mass562.06
IUPAC Namesodium 7-hydroxy-8-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate
SMILESCc1cc(S(=O)(=O)O)ccc1/N=N/c1ccc(/N=N/c2c(O)ccc3cccc(S(=O)(=O)[O-])c23)c(C)c1.[Na+]
InChIInChI=1S/C24H20N4O7S2.Na/c1-14-12-17(25-26-20-10-8-18(13-15(20)2)36(30,31)32)7-9-19(14)27-28-24-21(29)11-6-16-4-3-5-22(23(16)24)37(33,34)35;/h3-13,29H,1-2H3,(H,30,31,32)(H,33,34,35);/q;+1/p-1/b26-25+,28-27+;
InChIKeyNFMCHIASHYBNPO-UFVBRFPFSA-M
XLogP3.15
TPSA181.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.56
LogP ≤ 53.15
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

4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid
CID 3020169
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonic acid
CID 22117
trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxy-8-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,6-disulfonate
CID 2753299
sodium 6-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
CID 135666569
7-hydroxy-3-sulfo-8-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate;molecular hydrogen
CID 161131700
sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
CID 135422001
disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
CID 20170
pentaazanium;pentadecasodium;tetrakis(7-hydroxy-8-[[4-[(3-phosphonatophenyl)diazenyl]-2-sulfonatophenyl]diazenyl]naphthalene-1,3-disulfonate)
CID 136633648
6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136714884
sodium 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-6-methyl-4-sulfophenolate
CID 170846181
6-hydroxy-4-methylsulfonyl-5-(naphthalen-1-yldiazenyl)naphthalene-2-sulfonic acid
CID 143879514
disodium;4-amino-3-[[4-[4-[(2-hydroxy-8-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 139595340

Frequently Asked Questions

What is the IUPAC name of sodium 7-hydroxy-8-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate?
The IUPAC name of sodium 7-hydroxy-8-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate (CID 156676683) is sodium 7-hydroxy-8-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate.
What is the SMILES notation for sodium 7-hydroxy-8-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate?
The canonical SMILES for sodium 7-hydroxy-8-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate is Cc1cc(S(=O)(=O)O)ccc1/N=N/c1ccc(/N=N/c2c(O)ccc3cccc(S(=O)(=O)[O-])c23)c(C)c1.[Na+].
What is the InChIKey of sodium 7-hydroxy-8-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate?
The InChIKey is NFMCHIASHYBNPO-UFVBRFPFSA-M. The full InChI is InChI=1S/C24H20N4O7S2.Na/c1-14-12-17(25-26-20-10-8-18(13-15(20)2)36(30,31)32)7-9-19(14)27-28-24-21(29)11-6-16-4-3-5-22(23(16)24)37(33,34)35;/h3-13,29H,1-2H3,(H,30,31,32)(H,33,34,35);/q;+1/p-1/b26-25+,28-27+;.
What are the key properties of sodium 7-hydroxy-8-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate?
sodium 7-hydroxy-8-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate has a molecular weight of 562.56 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 7-hydroxy-8-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate is sourced from PubChem (CID 156676683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).