5-(dimethylamino)-2-[4-(dimethylamino)phenyl]benzenesulfonic acid

C16H20N2O3S — CID 154409585

IUPAC5-(dimethylamino)-2-[4-(dimethylamino)phenyl]benzenesulfonic acid
SMILESCN(C)c1ccc(-c2ccc(N(C)C)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C16H20N2O3S/c1-17(2)13-7-5-12(6-8-13)15-10-9-14(18(3)4)11-16(15)22(19,20)21/h5-11H,1-4H3,(H,19,20,21)
InChIKeyWDHKWROLAGRNRR-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.73
Rot. Bonds4

About 5-(dimethylamino)-2-[4-(dimethylamino)phenyl]benzenesulfonic acid

5-(dimethylamino)-2-[4-(dimethylamino)phenyl]benzenesulfonic acid (PubChem CID 154409585) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 5-(dimethylamino)-2-[4-(dimethylamino)phenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-(dimethylamino)-2-[4-(dimethylamino)phenyl]benzenesulfonic acid
PubChem CID154409585
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name5-(dimethylamino)-2-[4-(dimethylamino)phenyl]benzenesulfonic acid
SMILESCN(C)c1ccc(-c2ccc(N(C)C)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C16H20N2O3S/c1-17(2)13-7-5-12(6-8-13)15-10-9-14(18(3)4)11-16(15)22(19,20)21/h5-11H,1-4H3,(H,19,20,21)
InChIKeyWDHKWROLAGRNRR-UHFFFAOYSA-N
XLogP2.73
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.73
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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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-2-[4-(dimethylamino)phenyl]benzenesulfonic acid?
The IUPAC name of 5-(dimethylamino)-2-[4-(dimethylamino)phenyl]benzenesulfonic acid (CID 154409585) is 5-(dimethylamino)-2-[4-(dimethylamino)phenyl]benzenesulfonic acid.
What is the SMILES notation for 5-(dimethylamino)-2-[4-(dimethylamino)phenyl]benzenesulfonic acid?
The canonical SMILES for 5-(dimethylamino)-2-[4-(dimethylamino)phenyl]benzenesulfonic acid is CN(C)c1ccc(-c2ccc(N(C)C)cc2S(=O)(=O)O)cc1.
What is the InChIKey of 5-(dimethylamino)-2-[4-(dimethylamino)phenyl]benzenesulfonic acid?
The InChIKey is WDHKWROLAGRNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-17(2)13-7-5-12(6-8-13)15-10-9-14(18(3)4)11-16(15)22(19,20)21/h5-11H,1-4H3,(H,19,20,21).
What are the key properties of 5-(dimethylamino)-2-[4-(dimethylamino)phenyl]benzenesulfonic acid?
5-(dimethylamino)-2-[4-(dimethylamino)phenyl]benzenesulfonic acid has a molecular weight of 320.41 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-2-[4-(dimethylamino)phenyl]benzenesulfonic acid is sourced from PubChem (CID 154409585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).