[4-[N-methyl-4-(N-methylanilino)anilino]phenyl] benzenesulfonate

C26H24N2O3S — CID 19763305

IUPAC[4-[N-methyl-4-(N-methylanilino)anilino]phenyl] benzenesulfonate
SMILESCN(c1ccccc1)c1ccc(N(C)c2ccc(OS(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C26H24N2O3S/c1-27(21-9-5-3-6-10-21)22-13-15-23(16-14-22)28(2)24-17-19-25(20-18-24)31-32(29,30)26-11-7-4-8-12-26/h3-20H,1-2H3
InChIKeyJEGJNMFXWJURNU-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.99
Rot. Bonds7

About [4-[N-methyl-4-(N-methylanilino)anilino]phenyl] benzenesulfonate

[4-[N-methyl-4-(N-methylanilino)anilino]phenyl] benzenesulfonate (PubChem CID 19763305) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is [4-[N-methyl-4-(N-methylanilino)anilino]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[N-methyl-4-(N-methylanilino)anilino]phenyl] benzenesulfonate
PubChem CID19763305
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC Name[4-[N-methyl-4-(N-methylanilino)anilino]phenyl] benzenesulfonate
SMILESCN(c1ccccc1)c1ccc(N(C)c2ccc(OS(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C26H24N2O3S/c1-27(21-9-5-3-6-10-21)22-13-15-23(16-14-22)28(2)24-17-19-25(20-18-24)31-32(29,30)26-11-7-4-8-12-26/h3-20H,1-2H3
InChIKeyJEGJNMFXWJURNU-UHFFFAOYSA-N
XLogP5.99
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[N-methyl-4-(N-methylanilino)anilino]phenyl] benzenesulfonate?
The IUPAC name of [4-[N-methyl-4-(N-methylanilino)anilino]phenyl] benzenesulfonate (CID 19763305) is [4-[N-methyl-4-(N-methylanilino)anilino]phenyl] benzenesulfonate.
What is the SMILES notation for [4-[N-methyl-4-(N-methylanilino)anilino]phenyl] benzenesulfonate?
The canonical SMILES for [4-[N-methyl-4-(N-methylanilino)anilino]phenyl] benzenesulfonate is CN(c1ccccc1)c1ccc(N(C)c2ccc(OS(=O)(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[N-methyl-4-(N-methylanilino)anilino]phenyl] benzenesulfonate?
The InChIKey is JEGJNMFXWJURNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3S/c1-27(21-9-5-3-6-10-21)22-13-15-23(16-14-22)28(2)24-17-19-25(20-18-24)31-32(29,30)26-11-7-4-8-12-26/h3-20H,1-2H3.
What are the key properties of [4-[N-methyl-4-(N-methylanilino)anilino]phenyl] benzenesulfonate?
[4-[N-methyl-4-(N-methylanilino)anilino]phenyl] benzenesulfonate has a molecular weight of 444.56 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-methyl-4-(N-methylanilino)anilino]phenyl] benzenesulfonate is sourced from PubChem (CID 19763305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).