(1R,2R,4S,5S,7R)-7-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-9-ium bromide

• ChemBase ID: 288298
• Molecular Formular: C19H22BrNO4S2
• Molecular Mass: 472.41628
• Monoisotopic Mass: 471.01736219
• SMILES: C[N+]1(C)[C@H]2[C@H]3O[C@H]3[C@@H]1C[C@H](OC(=O)C(c1cccs1)(O)c1cccs1)C2.[Br-]
• Canonical SMILES: O=C(C(c1cccs1)(c1cccs1)O)O[C@@H]1C[C@@H]2[C@@H]3[C@H]([C@H](C1)[N+]2(C)C)O3.[Br-]
• InChI: InChI=1S/C19H22NO4S2.BrH/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;1H/q+1;/p-1/t11-,12-,13+,16-,17+
• InChIKey: DQHNAVOVODVIMG-FOGIBKMMSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4S,5S,7R)-7-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-9-ium bromide
• IUPAC Traditional name: (1R,2R,4S,5S,7R)-7-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-9-ium bromide
• Synonyms: Tiotropium bromide

Database IDs

• CAS Number: 136310-93-5
• PubChem SID: 180673829
• PubChem CID: 5487426

CALCULATED PROPERTIES

• Acid pKa: 10.351076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7571676
• LogD (pH = 7.4): -1.7481594
• Log P: -1.7572837
• Molar Refractivity: 109.182 cm^3
• Polarizability: 38.91962 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%