4-(N-[4-(N,4-dimethylanilino)phenyl]-4-methylanilino)benzenesulfonic acid

C27H26N2O3S — CID 59222690

IUPAC4-(N-[4-(N,4-dimethylanilino)phenyl]-4-methylanilino)benzenesulfonic acid
SMILESCc1ccc(N(C)c2ccc(N(c3ccc(C)cc3)c3ccc(S(=O)(=O)O)cc3)cc2)cc1
InChIInChI=1S/C27H26N2O3S/c1-20-4-8-22(9-5-20)28(3)23-12-14-25(15-13-23)29(24-10-6-21(2)7-11-24)26-16-18-27(19-17-26)33(30,31)32/h4-19H,1-3H3,(H,30,31,32)
InChIKeySQMQLEZBUQNZCS-UHFFFAOYSA-N
MW458.58 g/mol
LogP6.79
Rot. Bonds6

About 4-(N-[4-(N,4-dimethylanilino)phenyl]-4-methylanilino)benzenesulfonic acid

4-(N-[4-(N,4-dimethylanilino)phenyl]-4-methylanilino)benzenesulfonic acid (PubChem CID 59222690) has the molecular formula C27H26N2O3S and a molecular weight of 458.58 g/mol. Its IUPAC name is 4-(N-[4-(N,4-dimethylanilino)phenyl]-4-methylanilino)benzenesulfonic acid.

Molecular Properties

Compound Name4-(N-[4-(N,4-dimethylanilino)phenyl]-4-methylanilino)benzenesulfonic acid
PubChem CID59222690
Molecular FormulaC27H26N2O3S
Molecular Weight458.58 g/mol
Exact Mass458.17
IUPAC Name4-(N-[4-(N,4-dimethylanilino)phenyl]-4-methylanilino)benzenesulfonic acid
SMILESCc1ccc(N(C)c2ccc(N(c3ccc(C)cc3)c3ccc(S(=O)(=O)O)cc3)cc2)cc1
InChIInChI=1S/C27H26N2O3S/c1-20-4-8-22(9-5-20)28(3)23-12-14-25(15-13-23)29(24-10-6-21(2)7-11-24)26-16-18-27(19-17-26)33(30,31)32/h4-19H,1-3H3,(H,30,31,32)
InChIKeySQMQLEZBUQNZCS-UHFFFAOYSA-N
XLogP6.79
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
N-ethyl-N-methylethanamine;4-methylbenzenesulfonic acid
CID 71445382
4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)-N-(4-methoxyphenyl)anilino]benzenesulfonic acid
CID 146021321
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
N,N,N',N',N",N"-hexamethylmethanetriamine;4-methylbenzenesulfonic acid
CID 90668256

Frequently Asked Questions

What is the IUPAC name of 4-(N-[4-(N,4-dimethylanilino)phenyl]-4-methylanilino)benzenesulfonic acid?
The IUPAC name of 4-(N-[4-(N,4-dimethylanilino)phenyl]-4-methylanilino)benzenesulfonic acid (CID 59222690) is 4-(N-[4-(N,4-dimethylanilino)phenyl]-4-methylanilino)benzenesulfonic acid.
What is the SMILES notation for 4-(N-[4-(N,4-dimethylanilino)phenyl]-4-methylanilino)benzenesulfonic acid?
The canonical SMILES for 4-(N-[4-(N,4-dimethylanilino)phenyl]-4-methylanilino)benzenesulfonic acid is Cc1ccc(N(C)c2ccc(N(c3ccc(C)cc3)c3ccc(S(=O)(=O)O)cc3)cc2)cc1.
What is the InChIKey of 4-(N-[4-(N,4-dimethylanilino)phenyl]-4-methylanilino)benzenesulfonic acid?
The InChIKey is SQMQLEZBUQNZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3S/c1-20-4-8-22(9-5-20)28(3)23-12-14-25(15-13-23)29(24-10-6-21(2)7-11-24)26-16-18-27(19-17-26)33(30,31)32/h4-19H,1-3H3,(H,30,31,32).
What are the key properties of 4-(N-[4-(N,4-dimethylanilino)phenyl]-4-methylanilino)benzenesulfonic acid?
4-(N-[4-(N,4-dimethylanilino)phenyl]-4-methylanilino)benzenesulfonic acid has a molecular weight of 458.58 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[4-(N,4-dimethylanilino)phenyl]-4-methylanilino)benzenesulfonic acid is sourced from PubChem (CID 59222690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).