3-hydroxy-1-methyl-3-(4-nitrophenyl)-2-oxa-6$l^{5}-azaspiro[5.5]undecan-6-ylium bromide

• ChemBase ID: 84076
• Molecular Formular: C16H23BrN2O4
• Molecular Mass: 387.26882
• Monoisotopic Mass: 386.08411923
• SMILES: O1C(c2ccc(cc2)[N+](=O)[O-])(CC[N+]2(C1C)CCCCC2)O.[Br-]
• Canonical SMILES: CC1OC(O)(CC[N+]21CCCCC2)c1ccc(cc1)[N+](=O)[O-].[Br-]
• InChI: InChI=1S/C16H23N2O4.BrH/c1-13-18(10-3-2-4-11-18)12-9-16(19,22-13)14-5-7-15(8-6-14)17(20)21;/h5-8,13,19H,2-4,9-12H2,1H3;1H/q+1;/p-1
• InChIKey: XDUUZMKQPRTXFG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-methyl-3-(4-nitrophenyl)-2-oxa-6$l^{5}-azaspiro[5.5]undecan-6-ylium bromide
• IUPAC Traditional name: 3-hydroxy-1-methyl-3-(4-nitrophenyl)-2-oxa-6$l^{5}-azaspiro[5.5]undecan-6-ylium bromide
• Synonyms: 3-hydroxy-1-methyl-3-(4-nitrophenyl)-2-oxa-6-azoniaspiro[5.5]undecane bromide

Database IDs

• MDL Number: MFCD00206958
• PubChem SID: 162071192
• PubChem CID: 2781406

CALCULATED PROPERTIES

• Acid pKa: 10.856422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1957879
• LogD (pH = 7.4): -1.1929513
• Log P: -1.1958241
• Molar Refractivity: 94.2966 cm^3
• Polarizability: 31.939777 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true