4-hydroxy-3-[[2-[(2-hydroxy-3-methyl-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-5-methylbenzenesulfonic acid

C24H24N2O8S2 — CID 136731934

IUPAC4-hydroxy-3-[[2-[(2-hydroxy-3-methyl-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-5-methylbenzenesulfonic acid
SMILESCc1cc(/N=C/c2cc(S(=O)(=O)O)cc(C)c2O)c(/N=C/c2cc(S(=O)(=O)O)cc(C)c2O)cc1C
InChIInChI=1S/C24H24N2O8S2/c1-13-7-21(25-11-17-9-19(35(29,30)31)5-15(3)23(17)27)22(8-14(13)2)26-12-18-10-20(36(32,33)34)6-16(4)24(18)28/h5-12,27-28H,1-4H3,(H,29,30,31)(H,32,33,34)/b25-11+,26-12+
InChIKeySCJVNOGBQQDOOY-KOZSXFMUSA-N
MW532.60 g/mol
LogP4.33
Rot. Bonds6

About 4-hydroxy-3-[[2-[(2-hydroxy-3-methyl-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-5-methylbenzenesulfonic acid

4-hydroxy-3-[[2-[(2-hydroxy-3-methyl-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-5-methylbenzenesulfonic acid (PubChem CID 136731934) has the molecular formula C24H24N2O8S2 and a molecular weight of 532.60 g/mol. Its IUPAC name is 4-hydroxy-3-[[2-[(2-hydroxy-3-methyl-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-hydroxy-3-[[2-[(2-hydroxy-3-methyl-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-5-methylbenzenesulfonic acid
PubChem CID136731934
Molecular FormulaC24H24N2O8S2
Molecular Weight532.60 g/mol
Exact Mass532.10
IUPAC Name4-hydroxy-3-[[2-[(2-hydroxy-3-methyl-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-5-methylbenzenesulfonic acid
SMILESCc1cc(/N=C/c2cc(S(=O)(=O)O)cc(C)c2O)c(/N=C/c2cc(S(=O)(=O)O)cc(C)c2O)cc1C
InChIInChI=1S/C24H24N2O8S2/c1-13-7-21(25-11-17-9-19(35(29,30)31)5-15(3)23(17)27)22(8-14(13)2)26-12-18-10-20(36(32,33)34)6-16(4)24(18)28/h5-12,27-28H,1-4H3,(H,29,30,31)(H,32,33,34)/b25-11+,26-12+
InChIKeySCJVNOGBQQDOOY-KOZSXFMUSA-N
XLogP4.33
TPSA173.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-5-[[2-[(3-chloro-2-hydroxy-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-4-hydroxybenzenesulfonic acid
CID 136731936
disodium;2-methyl-6-[2-[(3-methyl-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate
CID 102523980
2-[(2,4-dimethylphenyl)iminomethyl]-6-methyl-4-nitrophenol
CID 902425
2-[(2-hydroxy-4,5-dimethylphenyl)iminomethyl]-6-iodo-4-methylphenol
CID 171980248
2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4,5-dimethylphenol
CID 590757
2-[[8-[(2-hydroxy-3,5-dimethylphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-4,6-dimethylphenol
CID 137032211
4-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzenesulfonic acid
CID 4779411
3,4-dimethylbenzenesulfonic acid;iron
CID 174654800
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4,6-dimethylphenol
CID 3664795
cobalt(2+);2-[[3-[(2-hydroxy-3-methyl-5-trimethylsilylphenyl)methylideneamino]naphthalen-2-yl]iminomethyl]-6-methyl-4-trimethylsilylphenol;diacetate
CID 173033996
4-hydroxy-3-nitro-5-(propyliminomethyl)benzenesulfonic acid
CID 136864442

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[[2-[(2-hydroxy-3-methyl-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-5-methylbenzenesulfonic acid?
The IUPAC name of 4-hydroxy-3-[[2-[(2-hydroxy-3-methyl-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-5-methylbenzenesulfonic acid (CID 136731934) is 4-hydroxy-3-[[2-[(2-hydroxy-3-methyl-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-5-methylbenzenesulfonic acid.
What is the SMILES notation for 4-hydroxy-3-[[2-[(2-hydroxy-3-methyl-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-5-methylbenzenesulfonic acid?
The canonical SMILES for 4-hydroxy-3-[[2-[(2-hydroxy-3-methyl-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-5-methylbenzenesulfonic acid is Cc1cc(/N=C/c2cc(S(=O)(=O)O)cc(C)c2O)c(/N=C/c2cc(S(=O)(=O)O)cc(C)c2O)cc1C.
What is the InChIKey of 4-hydroxy-3-[[2-[(2-hydroxy-3-methyl-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-5-methylbenzenesulfonic acid?
The InChIKey is SCJVNOGBQQDOOY-KOZSXFMUSA-N. The full InChI is InChI=1S/C24H24N2O8S2/c1-13-7-21(25-11-17-9-19(35(29,30)31)5-15(3)23(17)27)22(8-14(13)2)26-12-18-10-20(36(32,33)34)6-16(4)24(18)28/h5-12,27-28H,1-4H3,(H,29,30,31)(H,32,33,34)/b25-11+,26-12+.
What are the key properties of 4-hydroxy-3-[[2-[(2-hydroxy-3-methyl-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-5-methylbenzenesulfonic acid?
4-hydroxy-3-[[2-[(2-hydroxy-3-methyl-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-5-methylbenzenesulfonic acid has a molecular weight of 532.60 g/mol, XLogP of 4.33, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[[2-[(2-hydroxy-3-methyl-5-sulfophenyl)methylideneamino]-4,5-dimethylphenyl]iminomethyl]-5-methylbenzenesulfonic acid is sourced from PubChem (CID 136731934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).