4-[[2-[(2,4-dimethylphenyl)diazenyl]-4,6-dimethylphenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid

C26H24N4O7S2 — CID 136863141

IUPAC4-[[2-[(2,4-dimethylphenyl)diazenyl]-4,6-dimethylphenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
SMILESCc1ccc(/N=N/c2cc(C)cc(C)c2/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(C)c1
InChIInChI=1S/C26H24N4O7S2/c1-14-5-8-21(16(3)9-14)27-28-22-11-15(2)10-17(4)24(22)29-30-25-20-7-6-19(38(32,33)34)12-18(20)13-23(26(25)31)39(35,36)37/h5-13,31H,1-4H3,(H,32,33,34)(H,35,36,37)/b28-27+,30-29+
InChIKeyAEYXDDLLNNAVLB-XOXGWFOHSA-N
MW568.63 g/mol
LogP7.10
Rot. Bonds6

About 4-[[2-[(2,4-dimethylphenyl)diazenyl]-4,6-dimethylphenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid

4-[[2-[(2,4-dimethylphenyl)diazenyl]-4,6-dimethylphenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 136863141) has the molecular formula C26H24N4O7S2 and a molecular weight of 568.63 g/mol. Its IUPAC name is 4-[[2-[(2,4-dimethylphenyl)diazenyl]-4,6-dimethylphenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-[[2-[(2,4-dimethylphenyl)diazenyl]-4,6-dimethylphenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID136863141
Molecular FormulaC26H24N4O7S2
Molecular Weight568.63 g/mol
Exact Mass568.11
IUPAC Name4-[[2-[(2,4-dimethylphenyl)diazenyl]-4,6-dimethylphenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
SMILESCc1ccc(/N=N/c2cc(C)cc(C)c2/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(C)c1
InChIInChI=1S/C26H24N4O7S2/c1-14-5-8-21(16(3)9-14)27-28-22-11-15(2)10-17(4)24(22)29-30-25-20-7-6-19(38(32,33)34)12-18(20)13-23(26(25)31)39(35,36)37/h5-13,31H,1-4H3,(H,32,33,34)(H,35,36,37)/b28-27+,30-29+
InChIKeyAEYXDDLLNNAVLB-XOXGWFOHSA-N
XLogP7.10
TPSA178.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
CID 135422001
4-[(4-tert-butylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136912425
sodium 3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135436497
sodium;hydride;3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 173363893
4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136857527
2-[(1-hydroxy-3,6-dimethylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid
CID 135714424
sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate
CID 135801975
3-hydroxy-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136829688
4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136866266
3-hydroxy-7-sulfo-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 162315735
3-hydroxy-4-nitrosonaphthalene-2,7-disulfonic acid;hydrate
CID 155168760
7-[[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89047064

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2,4-dimethylphenyl)diazenyl]-4,6-dimethylphenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 4-[[2-[(2,4-dimethylphenyl)diazenyl]-4,6-dimethylphenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid (CID 136863141) is 4-[[2-[(2,4-dimethylphenyl)diazenyl]-4,6-dimethylphenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-[[2-[(2,4-dimethylphenyl)diazenyl]-4,6-dimethylphenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-[[2-[(2,4-dimethylphenyl)diazenyl]-4,6-dimethylphenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid is Cc1ccc(/N=N/c2cc(C)cc(C)c2/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(C)c1.
What is the InChIKey of 4-[[2-[(2,4-dimethylphenyl)diazenyl]-4,6-dimethylphenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is AEYXDDLLNNAVLB-XOXGWFOHSA-N. The full InChI is InChI=1S/C26H24N4O7S2/c1-14-5-8-21(16(3)9-14)27-28-22-11-15(2)10-17(4)24(22)29-30-25-20-7-6-19(38(32,33)34)12-18(20)13-23(26(25)31)39(35,36)37/h5-13,31H,1-4H3,(H,32,33,34)(H,35,36,37)/b28-27+,30-29+.
What are the key properties of 4-[[2-[(2,4-dimethylphenyl)diazenyl]-4,6-dimethylphenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid?
4-[[2-[(2,4-dimethylphenyl)diazenyl]-4,6-dimethylphenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 568.63 g/mol, XLogP of 7.10, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2,4-dimethylphenyl)diazenyl]-4,6-dimethylphenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136863141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).