[4-[(2,4-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate

C24H24INO4S — CID 126215958

IUPAC[4-[(2,4-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(/C=N/c2ccc(C)cc2C)cc(I)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H24INO4S/c1-5-29-23-14-19(15-26-22-11-8-17(3)12-18(22)4)13-21(25)24(23)30-31(27,28)20-9-6-16(2)7-10-20/h6-15H,5H2,1-4H3/b26-15+
InChIKeyIIBJXIFDGJRENQ-CVKSISIWSA-N
MW549.43 g/mol
LogP6.13
Rot. Bonds7

About [4-[(2,4-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate

[4-[(2,4-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate (PubChem CID 126215958) has the molecular formula C24H24INO4S and a molecular weight of 549.43 g/mol. Its IUPAC name is [4-[(2,4-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(2,4-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate
PubChem CID126215958
Molecular FormulaC24H24INO4S
Molecular Weight549.43 g/mol
Exact Mass549.05
IUPAC Name[4-[(2,4-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(/C=N/c2ccc(C)cc2C)cc(I)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H24INO4S/c1-5-29-23-14-19(15-26-22-11-8-17(3)12-18(22)4)13-21(25)24(23)30-31(27,28)20-9-6-16(2)7-10-20/h6-15H,5H2,1-4H3/b26-15+
InChIKeyIIBJXIFDGJRENQ-CVKSISIWSA-N
XLogP6.13
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.43
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-diethoxy-5-iodophenyl)-N-(2,4-dimethylphenyl)methanimine
CID 126220598
N-(2,4-dimethylphenyl)-1-(3-ethoxy-5-iodo-4-methoxyphenyl)methanimine
CID 126218403
[2-chloro-4-[(2,3-dimethylphenyl)iminomethyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
CID 126214035
[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenyl] benzenesulfonate
CID 126214089
[2-chloro-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126223119
[4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate
CID 3764080
[2-bromo-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126224818
2-[(2Z,5S)-2-[(Z)-[3-ethoxy-5-iodo-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136829451
2-[2-[[3-ethoxy-5-iodo-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135494963
[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126214007
[2-bromo-6-ethoxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126205142
N-(2,5-dimethylphenyl)-1-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methanimine
CID 126223793

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(2,4-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate (CID 126215958) is [4-[(2,4-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(2,4-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(2,4-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate is CCOc1cc(/C=N/c2ccc(C)cc2C)cc(I)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[(2,4-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate?
The InChIKey is IIBJXIFDGJRENQ-CVKSISIWSA-N. The full InChI is InChI=1S/C24H24INO4S/c1-5-29-23-14-19(15-26-22-11-8-17(3)12-18(22)4)13-21(25)24(23)30-31(27,28)20-9-6-16(2)7-10-20/h6-15H,5H2,1-4H3/b26-15+.
What are the key properties of [4-[(2,4-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate?
[4-[(2,4-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate has a molecular weight of 549.43 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dimethylphenyl)iminomethyl]-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126215958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).