2,4-dimethylbenzenesulfonic acid;N,N-dimethyl-4-[2-(2-methyl-4-pyridinyl)ethenyl]aniline

C24H28N2O3S — CID 174999205

IUPAC2,4-dimethylbenzenesulfonic acid;N,N-dimethyl-4-[2-(2-methyl-4-pyridinyl)ethenyl]aniline
SMILESCc1cc(C=Cc2ccc(N(C)C)cc2)ccn1.Cc1ccc(S(=O)(=O)O)c(C)c1
InChIInChI=1S/C16H18N2.C8H10O3S/c1-13-12-15(10-11-17-13)5-4-14-6-8-16(9-7-14)18(2)3;1-6-3-4-8(7(2)5-6)12(9,10)11/h4-12H,1-3H3;3-5H,1-2H3,(H,9,10,11)
InChIKeyNWNJBAREGBKDSG-UHFFFAOYSA-N
MW424.57 g/mol
LogP5.18
Rot. Bonds4

About 2,4-dimethylbenzenesulfonic acid;N,N-dimethyl-4-[2-(2-methyl-4-pyridinyl)ethenyl]aniline

2,4-dimethylbenzenesulfonic acid;N,N-dimethyl-4-[2-(2-methyl-4-pyridinyl)ethenyl]aniline (PubChem CID 174999205) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 2,4-dimethylbenzenesulfonic acid;N,N-dimethyl-4-[2-(2-methyl-4-pyridinyl)ethenyl]aniline.

Molecular Properties

Compound Name2,4-dimethylbenzenesulfonic acid;N,N-dimethyl-4-[2-(2-methyl-4-pyridinyl)ethenyl]aniline
PubChem CID174999205
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name2,4-dimethylbenzenesulfonic acid;N,N-dimethyl-4-[2-(2-methyl-4-pyridinyl)ethenyl]aniline
SMILESCc1cc(C=Cc2ccc(N(C)C)cc2)ccn1.Cc1ccc(S(=O)(=O)O)c(C)c1
InChIInChI=1S/C16H18N2.C8H10O3S/c1-13-12-15(10-11-17-13)5-4-14-6-8-16(9-7-14)18(2)3;1-6-3-4-8(7(2)5-6)12(9,10)11/h4-12H,1-3H3;3-5H,1-2H3,(H,9,10,11)
InChIKeyNWNJBAREGBKDSG-UHFFFAOYSA-N
XLogP5.18
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylbenzenesulfonic acid;N,N-dimethyl-4-[2-(2-methyl-4-pyridinyl)ethenyl]aniline?
The IUPAC name of 2,4-dimethylbenzenesulfonic acid;N,N-dimethyl-4-[2-(2-methyl-4-pyridinyl)ethenyl]aniline (CID 174999205) is 2,4-dimethylbenzenesulfonic acid;N,N-dimethyl-4-[2-(2-methyl-4-pyridinyl)ethenyl]aniline.
What is the SMILES notation for 2,4-dimethylbenzenesulfonic acid;N,N-dimethyl-4-[2-(2-methyl-4-pyridinyl)ethenyl]aniline?
The canonical SMILES for 2,4-dimethylbenzenesulfonic acid;N,N-dimethyl-4-[2-(2-methyl-4-pyridinyl)ethenyl]aniline is Cc1cc(C=Cc2ccc(N(C)C)cc2)ccn1.Cc1ccc(S(=O)(=O)O)c(C)c1.
What is the InChIKey of 2,4-dimethylbenzenesulfonic acid;N,N-dimethyl-4-[2-(2-methyl-4-pyridinyl)ethenyl]aniline?
The InChIKey is NWNJBAREGBKDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2.C8H10O3S/c1-13-12-15(10-11-17-13)5-4-14-6-8-16(9-7-14)18(2)3;1-6-3-4-8(7(2)5-6)12(9,10)11/h4-12H,1-3H3;3-5H,1-2H3,(H,9,10,11).
What are the key properties of 2,4-dimethylbenzenesulfonic acid;N,N-dimethyl-4-[2-(2-methyl-4-pyridinyl)ethenyl]aniline?
2,4-dimethylbenzenesulfonic acid;N,N-dimethyl-4-[2-(2-methyl-4-pyridinyl)ethenyl]aniline has a molecular weight of 424.57 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylbenzenesulfonic acid;N,N-dimethyl-4-[2-(2-methyl-4-pyridinyl)ethenyl]aniline is sourced from PubChem (CID 174999205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).