2,4-dimethylbenzenecarboximidamide;4-methylbenzenesulfonic acid

C16H20N2O3S — CID 87068938

IUPAC2,4-dimethylbenzenecarboximidamide;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.[H]/N=C(\N)c1ccc(C)cc1C
InChIInChI=1S/C9H12N2.C7H8O3S/c1-6-3-4-8(9(10)11)7(2)5-6;1-6-2-4-7(5-3-6)11(8,9)10/h3-5H,1-2H3,(H3,10,11);2-5H,1H3,(H,8,9,10)
InChIKeyXEHZXULICFVMGG-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.83
Rot. Bonds2

About 2,4-dimethylbenzenecarboximidamide;4-methylbenzenesulfonic acid

2,4-dimethylbenzenecarboximidamide;4-methylbenzenesulfonic acid (PubChem CID 87068938) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2,4-dimethylbenzenecarboximidamide;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2,4-dimethylbenzenecarboximidamide;4-methylbenzenesulfonic acid
PubChem CID87068938
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name2,4-dimethylbenzenecarboximidamide;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.[H]/N=C(\N)c1ccc(C)cc1C
InChIInChI=1S/C9H12N2.C7H8O3S/c1-6-3-4-8(9(10)11)7(2)5-6;1-6-2-4-7(5-3-6)11(8,9)10/h3-5H,1-2H3,(H3,10,11);2-5H,1H3,(H,8,9,10)
InChIKeyXEHZXULICFVMGG-UHFFFAOYSA-N
XLogP2.83
TPSA104.24 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-dimethylbenzenecarboximidamide;4-methylbenzenesulfonic acid?
The IUPAC name of 2,4-dimethylbenzenecarboximidamide;4-methylbenzenesulfonic acid (CID 87068938) is 2,4-dimethylbenzenecarboximidamide;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2,4-dimethylbenzenecarboximidamide;4-methylbenzenesulfonic acid?
The canonical SMILES for 2,4-dimethylbenzenecarboximidamide;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.[H]/N=C(\N)c1ccc(C)cc1C.
What is the InChIKey of 2,4-dimethylbenzenecarboximidamide;4-methylbenzenesulfonic acid?
The InChIKey is XEHZXULICFVMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2.C7H8O3S/c1-6-3-4-8(9(10)11)7(2)5-6;1-6-2-4-7(5-3-6)11(8,9)10/h3-5H,1-2H3,(H3,10,11);2-5H,1H3,(H,8,9,10).
What are the key properties of 2,4-dimethylbenzenecarboximidamide;4-methylbenzenesulfonic acid?
2,4-dimethylbenzenecarboximidamide;4-methylbenzenesulfonic acid has a molecular weight of 320.41 g/mol, XLogP of 2.83, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylbenzenecarboximidamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87068938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).