N,N-diethylpyridin-4-amine;4-methylbenzenesulfonic acid

C16H22N2O3S — CID 173208450

IUPACN,N-diethylpyridin-4-amine;4-methylbenzenesulfonic acid
SMILESCCN(CC)c1ccncc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H14N2.C7H8O3S/c1-3-11(4-2)9-5-7-10-8-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeySCXGQERCIJZNTJ-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.17
Rot. Bonds4

About N,N-diethylpyridin-4-amine;4-methylbenzenesulfonic acid

N,N-diethylpyridin-4-amine;4-methylbenzenesulfonic acid (PubChem CID 173208450) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is N,N-diethylpyridin-4-amine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound NameN,N-diethylpyridin-4-amine;4-methylbenzenesulfonic acid
PubChem CID173208450
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC NameN,N-diethylpyridin-4-amine;4-methylbenzenesulfonic acid
SMILESCCN(CC)c1ccncc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H14N2.C7H8O3S/c1-3-11(4-2)9-5-7-10-8-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeySCXGQERCIJZNTJ-UHFFFAOYSA-N
XLogP3.17
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.17
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 N,N-diethylpyridin-4-amine;4-methylbenzenesulfonic acid?
The IUPAC name of N,N-diethylpyridin-4-amine;4-methylbenzenesulfonic acid (CID 173208450) is N,N-diethylpyridin-4-amine;4-methylbenzenesulfonic acid.
What is the SMILES notation for N,N-diethylpyridin-4-amine;4-methylbenzenesulfonic acid?
The canonical SMILES for N,N-diethylpyridin-4-amine;4-methylbenzenesulfonic acid is CCN(CC)c1ccncc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of N,N-diethylpyridin-4-amine;4-methylbenzenesulfonic acid?
The InChIKey is SCXGQERCIJZNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2.C7H8O3S/c1-3-11(4-2)9-5-7-10-8-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of N,N-diethylpyridin-4-amine;4-methylbenzenesulfonic acid?
N,N-diethylpyridin-4-amine;4-methylbenzenesulfonic acid has a molecular weight of 322.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylpyridin-4-amine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 173208450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).