2-hydroxyethane-1-sulfonic acid; 4-[3-(4-carbamimidoylphenoxy)propoxy]benzene-1-carboximidic acid

• ChemBase ID: 176990
• Molecular Formular: C19H25N3O7S
• Molecular Mass: 439.4827
• Monoisotopic Mass: 439.14132116
• SMILES: c1c(ccc(c1)OCCCOc1ccc(cc1)C(=N)N)C(=N)O.OCCS(=O)(=O)O
• Canonical SMILES: NC(=N)c1ccc(cc1)OCCCOc1ccc(cc1)C(=N)O.OCCS(=O)(=O)O
• InChI: InChI=1S/C17H19N3O3.C2H6O4S/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21;3-1-2-7(4,5)6/h2-9H,1,10-11H2,(H3,18,19)(H2,20,21);3H,1-2H2,(H,4,5,6)
• InChIKey: GKLXXISYELOYFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxyethane-1-sulfonic acid; 4-[3-(4-carbamimidoylphenoxy)propoxy]benzene-1-carboximidic acid
• IUPAC Traditional name: 4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidic acid sodium isethionate
• Synonyms: 1-(4-Amidophenoxy)-3-(4-amidinophenoxy)propane Isetionate; Propamidine Monoamide Isetionate; Propamidine Monoamide Isethionate

Database IDs

• PubChem SID: 164232900
• PubChem CID: 71751814

CALCULATED PROPERTIES

• Acid pKa: 8.526681
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.5139713
• LogD (pH = 7.4): -0.28231156
• Log P: 0.45489594
• Molar Refractivity: 109.6263 cm^3
• Polarizability: 33.48173 Å^3
• Polar Surface Area: 112.41 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P758300

Propamidine Monoamide Isethionate is the monoamide analogue of antiseptic agent Propamidine.