sodium 5-hydroxy-6-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid

C23H18N4NaO8S2+ — CID 135422209

IUPACsodium 5-hydroxy-6-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
SMILESCOc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cccc2c1O.[Na+]
InChIInChI=1S/C23H18N4O8S2.Na/c1-35-21-13-15(25-24-14-5-8-16(9-6-14)36(29,30)31)7-11-19(21)26-27-20-12-10-17-18(23(20)28)3-2-4-22(17)37(32,33)34;/h2-13,28H,1H3,(H,29,30,31)(H,32,33,34);/q;+1/b25-24+,27-26+;
InChIKeyAYYDELQZNZANQJ-ZZFYGNPESA-N
MW565.54 g/mol
LogP2.88
Rot. Bonds7

About sodium 5-hydroxy-6-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid

sodium 5-hydroxy-6-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 135422209) has the molecular formula C23H18N4NaO8S2+ and a molecular weight of 565.54 g/mol. Its IUPAC name is sodium 5-hydroxy-6-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Namesodium 5-hydroxy-6-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
PubChem CID135422209
Molecular FormulaC23H18N4NaO8S2+
Molecular Weight565.54 g/mol
Exact Mass565.05
IUPAC Namesodium 5-hydroxy-6-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
SMILESCOc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cccc2c1O.[Na+]
InChIInChI=1S/C23H18N4O8S2.Na/c1-35-21-13-15(25-24-14-5-8-16(9-6-14)36(29,30)31)7-11-19(21)26-27-20-12-10-17-18(23(20)28)3-2-4-22(17)37(32,33)34;/h2-13,28H,1H3,(H,29,30,31)(H,32,33,34);/q;+1/b25-24+,27-26+;
InChIKeyAYYDELQZNZANQJ-ZZFYGNPESA-N
XLogP2.88
TPSA187.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.54
LogP ≤ 52.88
H-Bond Donors ≤ 53
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

5-[(4-amino-3-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid
CID 148930754
4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 89359765
3-amino-5-hydroxy-6-[[4-[[4-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136606721
CID 170841644
CID 170841644
2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid
CID 136640607
4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid
CID 22137
6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136646691
4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid
CID 88756347
7-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid
CID 136960792
6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136646692
7-[[4-[[4-[[4-[[6-[(3-amino-4-methoxyphenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid
CID 137280003
6-[[4-[(4-carbamoyl-3-cyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-1-sulfonic acid
CID 146699059

Frequently Asked Questions

What is the IUPAC name of sodium 5-hydroxy-6-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of sodium 5-hydroxy-6-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid (CID 135422209) is sodium 5-hydroxy-6-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for sodium 5-hydroxy-6-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for sodium 5-hydroxy-6-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid is COc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cccc2c1O.[Na+].
What is the InChIKey of sodium 5-hydroxy-6-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is AYYDELQZNZANQJ-ZZFYGNPESA-N. The full InChI is InChI=1S/C23H18N4O8S2.Na/c1-35-21-13-15(25-24-14-5-8-16(9-6-14)36(29,30)31)7-11-19(21)26-27-20-12-10-17-18(23(20)28)3-2-4-22(17)37(32,33)34;/h2-13,28H,1H3,(H,29,30,31)(H,32,33,34);/q;+1/b25-24+,27-26+;.
What are the key properties of sodium 5-hydroxy-6-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?
sodium 5-hydroxy-6-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 565.54 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-hydroxy-6-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 135422209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).