methyl(3-sulfopropyl)azanium

C4H12NO3S+ — CID 59964634

IUPACmethyl(3-sulfopropyl)azanium
SMILESC[NH2+]CCCS(=O)(=O)O
InChIInChI=1S/C4H11NO3S/c1-5-3-2-4-9(6,7)8/h5H,2-4H2,1H3,(H,6,7,8)/p+1
InChIKeyZLBZKWPINAVJOK-UHFFFAOYSA-O
MW154.21 g/mol
LogP-1.54
Rot. Bonds4

About methyl(3-sulfopropyl)azanium

methyl(3-sulfopropyl)azanium (PubChem CID 59964634) has the molecular formula C4H12NO3S+ and a molecular weight of 154.21 g/mol. Its IUPAC name is methyl(3-sulfopropyl)azanium.

Molecular Properties

Compound Namemethyl(3-sulfopropyl)azanium
PubChem CID59964634
Molecular FormulaC4H12NO3S+
Molecular Weight154.21 g/mol
Exact Mass154.05
IUPAC Namemethyl(3-sulfopropyl)azanium
SMILESC[NH2+]CCCS(=O)(=O)O
InChIInChI=1S/C4H11NO3S/c1-5-3-2-4-9(6,7)8/h5H,2-4H2,1H3,(H,6,7,8)/p+1
InChIKeyZLBZKWPINAVJOK-UHFFFAOYSA-O
XLogP-1.54
TPSA70.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 5-1.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze methyl(3-sulfopropyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl(3-sulfopropyl)azanium?
The IUPAC name of methyl(3-sulfopropyl)azanium (CID 59964634) is methyl(3-sulfopropyl)azanium.
What is the SMILES notation for methyl(3-sulfopropyl)azanium?
The canonical SMILES for methyl(3-sulfopropyl)azanium is C[NH2+]CCCS(=O)(=O)O.
What is the InChIKey of methyl(3-sulfopropyl)azanium?
The InChIKey is ZLBZKWPINAVJOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H11NO3S/c1-5-3-2-4-9(6,7)8/h5H,2-4H2,1H3,(H,6,7,8)/p+1.
What are the key properties of methyl(3-sulfopropyl)azanium?
methyl(3-sulfopropyl)azanium has a molecular weight of 154.21 g/mol, XLogP of -1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(3-sulfopropyl)azanium is sourced from PubChem (CID 59964634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).