3-[3-[(2-bromoacetyl)amino]pyridin-1-ium-1-yl]propane-1-sulfonic acid

C10H14BrN2O4S+ — CID 20688354

IUPAC3-[3-[(2-bromoacetyl)amino]pyridin-1-ium-1-yl]propane-1-sulfonic acid
SMILESO=C(CBr)Nc1ccc[n+](CCCS(=O)(=O)O)c1
InChIInChI=1S/C10H13BrN2O4S/c11-7-10(14)12-9-3-1-4-13(8-9)5-2-6-18(15,16)17/h1,3-4,8H,2,5-7H2,(H-,12,14,15,16,17)/p+1
InChIKeyAIFJNZRZEZLDOG-UHFFFAOYSA-O
MW338.20 g/mol
LogP0.59
Rot. Bonds6

About 3-[3-[(2-bromoacetyl)amino]pyridin-1-ium-1-yl]propane-1-sulfonic acid

3-[3-[(2-bromoacetyl)amino]pyridin-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 20688354) has the molecular formula C10H14BrN2O4S+ and a molecular weight of 338.20 g/mol. Its IUPAC name is 3-[3-[(2-bromoacetyl)amino]pyridin-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3-[(2-bromoacetyl)amino]pyridin-1-ium-1-yl]propane-1-sulfonic acid
PubChem CID20688354
Molecular FormulaC10H14BrN2O4S+
Molecular Weight338.20 g/mol
Exact Mass336.99
IUPAC Name3-[3-[(2-bromoacetyl)amino]pyridin-1-ium-1-yl]propane-1-sulfonic acid
SMILESO=C(CBr)Nc1ccc[n+](CCCS(=O)(=O)O)c1
InChIInChI=1S/C10H13BrN2O4S/c11-7-10(14)12-9-3-1-4-13(8-9)5-2-6-18(15,16)17/h1,3-4,8H,2,5-7H2,(H-,12,14,15,16,17)/p+1
InChIKeyAIFJNZRZEZLDOG-UHFFFAOYSA-O
XLogP0.59
TPSA87.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_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 3-[3-[(2-bromoacetyl)amino]pyridin-1-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[3-[(2-bromoacetyl)amino]pyridin-1-ium-1-yl]propane-1-sulfonic acid (CID 20688354) is 3-[3-[(2-bromoacetyl)amino]pyridin-1-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[3-[(2-bromoacetyl)amino]pyridin-1-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[3-[(2-bromoacetyl)amino]pyridin-1-ium-1-yl]propane-1-sulfonic acid is O=C(CBr)Nc1ccc[n+](CCCS(=O)(=O)O)c1.
What is the InChIKey of 3-[3-[(2-bromoacetyl)amino]pyridin-1-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is AIFJNZRZEZLDOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H13BrN2O4S/c11-7-10(14)12-9-3-1-4-13(8-9)5-2-6-18(15,16)17/h1,3-4,8H,2,5-7H2,(H-,12,14,15,16,17)/p+1.
What are the key properties of 3-[3-[(2-bromoacetyl)amino]pyridin-1-ium-1-yl]propane-1-sulfonic acid?
3-[3-[(2-bromoacetyl)amino]pyridin-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 338.20 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-bromoacetyl)amino]pyridin-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 20688354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).