2-[[3-(dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethanesulfonic acid

C13H17N3O3S — CID 123912636

IUPAC2-[[3-(dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethanesulfonic acid
SMILESCC1(C)CC(C(C#N)C#N)=C/C(=N\CCS(=O)(=O)O)C1
InChIInChI=1S/C13H17N3O3S/c1-13(2)6-10(11(8-14)9-15)5-12(7-13)16-3-4-20(17,18)19/h5,11H,3-4,6-7H2,1-2H3,(H,17,18,19)/b16-12+
InChIKeyQLQVTKUTKKXHQI-FOWTUZBSSA-N
MW295.36 g/mol
LogP1.72
Rot. Bonds4

About 2-[[3-(dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethanesulfonic acid

2-[[3-(dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethanesulfonic acid (PubChem CID 123912636) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[[3-(dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[3-(dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethanesulfonic acid
PubChem CID123912636
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-[[3-(dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethanesulfonic acid
SMILESCC1(C)CC(C(C#N)C#N)=C/C(=N\CCS(=O)(=O)O)C1
InChIInChI=1S/C13H17N3O3S/c1-13(2)6-10(11(8-14)9-15)5-12(7-13)16-3-4-20(17,18)19/h5,11H,3-4,6-7H2,1-2H3,(H,17,18,19)/b16-12+
InChIKeyQLQVTKUTKKXHQI-FOWTUZBSSA-N
XLogP1.72
TPSA114.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[[3-(dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethanesulfonic acid?
The IUPAC name of 2-[[3-(dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethanesulfonic acid (CID 123912636) is 2-[[3-(dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[3-(dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[3-(dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethanesulfonic acid is CC1(C)CC(C(C#N)C#N)=C/C(=N\CCS(=O)(=O)O)C1.
What is the InChIKey of 2-[[3-(dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethanesulfonic acid?
The InChIKey is QLQVTKUTKKXHQI-FOWTUZBSSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-13(2)6-10(11(8-14)9-15)5-12(7-13)16-3-4-20(17,18)19/h5,11H,3-4,6-7H2,1-2H3,(H,17,18,19)/b16-12+.
What are the key properties of 2-[[3-(dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethanesulfonic acid?
2-[[3-(dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethanesulfonic acid has a molecular weight of 295.36 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethanesulfonic acid is sourced from PubChem (CID 123912636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).