7-{4-[({9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-9-ium-7-yl}oxy)carbonyl]-4-phenyl-1,2,3,4-tetrahydronaphthalene-1-carbonyloxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-9-ium diiodide

• ChemBase ID: 188123
• Molecular Formular: C36H44I2N2O6
• Molecular Mass: 854.5533
• Monoisotopic Mass: 854.12888314
• SMILES: C12C(O1)C1[N+](C2CC(C1)OC(=O)C1c2c(C(C(=O)OC3CC4C5C(O5)C([N+]4(C)C)C3)(CC1)c1ccccc1)cccc2)(C)C.[I-].[I-]
• Canonical SMILES: O=C(C1CCC(c2c1cccc2)(C(=O)OC1CC2C3C(C(C1)[N+]2(C)C)O3)c1ccccc1)OC1CC2C3C(C(C1)[N+]2(C)C)O3.[I-].[I-]
• InChI: InChI=1S/C36H44N2O6.2HI/c1-37(2)26-16-21(17-27(37)31-30(26)43-31)41-34(39)24-14-15-36(20-10-6-5-7-11-20,25-13-9-8-12-23(24)25)35(40)42-22-18-28-32-33(44-32)29(19-22)38(28,3)4;;/h5-13,21-22,24,26-33H,14-19H2,1-4H3;2*1H/q+2;;/p-2
• InChIKey: NNDGQYDIKOJFMK-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{4-[({9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-9-ium-7-yl}oxy)carbonyl]-4-phenyl-1,2,3,4-tetrahydronaphthalene-1-carbonyloxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-9-ium diiodide
• IUPAC Traditional name: 7-{4-[({9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-9-ium-7-yl}oxy)carbonyl]-4-phenyl-2,3-dihydro-1H-naphthalene-1-carbonyloxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-9-ium diiodide

Database IDs

• PubChem SID: 164244033
• PubChem CID: 44655553

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.72038
• LogD (pH = 7.4): -4.72038
• Log P: -4.72038
• Molar Refractivity: 184.3357 cm^3
• Polarizability: 64.861755 Å^3
• Polar Surface Area: 74.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 I-
• Description: 8 Diastereomers
• Classification: Derivatives & analogs of Natural Compounds