2-aminoethylazanium;4-methylbenzenesulfonate

C9H16N2O3S — CID 44726021

IUPAC2-aminoethylazanium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.NCC[NH3+]
InChIInChI=1S/C7H8O3S.C2H8N2/c1-6-2-4-7(5-3-6)11(8,9)10;3-1-2-4/h2-5H,1H3,(H,8,9,10);1-4H2
InChIKeyHVCCFMAPGCBCHZ-UHFFFAOYSA-N
MW232.31 g/mol
LogP-0.91
Rot. Bonds2

About 2-aminoethylazanium;4-methylbenzenesulfonate

2-aminoethylazanium;4-methylbenzenesulfonate (PubChem CID 44726021) has the molecular formula C9H16N2O3S and a molecular weight of 232.31 g/mol. Its IUPAC name is 2-aminoethylazanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-aminoethylazanium;4-methylbenzenesulfonate
PubChem CID44726021
Molecular FormulaC9H16N2O3S
Molecular Weight232.31 g/mol
Exact Mass232.09
IUPAC Name2-aminoethylazanium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.NCC[NH3+]
InChIInChI=1S/C7H8O3S.C2H8N2/c1-6-2-4-7(5-3-6)11(8,9)10;3-1-2-4/h2-5H,1H3,(H,8,9,10);1-4H2
InChIKeyHVCCFMAPGCBCHZ-UHFFFAOYSA-N
XLogP-0.91
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
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 2-aminoethylazanium;4-methylbenzenesulfonate?
The IUPAC name of 2-aminoethylazanium;4-methylbenzenesulfonate (CID 44726021) is 2-aminoethylazanium;4-methylbenzenesulfonate.
What is the SMILES notation for 2-aminoethylazanium;4-methylbenzenesulfonate?
The canonical SMILES for 2-aminoethylazanium;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.NCC[NH3+].
What is the InChIKey of 2-aminoethylazanium;4-methylbenzenesulfonate?
The InChIKey is HVCCFMAPGCBCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C2H8N2/c1-6-2-4-7(5-3-6)11(8,9)10;3-1-2-4/h2-5H,1H3,(H,8,9,10);1-4H2.
What are the key properties of 2-aminoethylazanium;4-methylbenzenesulfonate?
2-aminoethylazanium;4-methylbenzenesulfonate has a molecular weight of 232.31 g/mol, XLogP of -0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethylazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 44726021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).