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

• ChemBase编号: 176990
• 分子式: C19H25N3O7S
• 平均质量: 439.4827
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-hydroxyethane-1-sulfonic acid; 4-[3-(4-carbamimidoylphenoxy)propoxy]benzene-1-carboximidic acid
• IUPAC传统名: 4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidic acid sodium isethionate
• 别名: 1-(4-Amidophenoxy)-3-(4-amidinophenoxy)propane Isetionate; Propamidine Monoamide Isetionate; Propamidine Monoamide Isethionate

登记号

• PubChem SID: 164232900
• PubChem CID: 71751814

理论计算性质

• Acid pKa: 8.526681
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.5139713
• LogD (pH = 7.4): -0.28231156
• Log P: 0.45489594
• 摩尔折射率: 109.6263 cm^3
• 极化性: 33.48173 Å^3
• 极化表面积: 112.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P758300

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