{3-[(3aR,7aS)-4,6-dimethyl-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]propyl}trimethylazanium iodide

• ChemBase ID: 180602
• Molecular Formular: C16H27IN2O2
• Molecular Mass: 406.30225
• Monoisotopic Mass: 406.11172611
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)CC(=CC2C)C)CCC[N+](C)(C)C.[I-]
• Canonical SMILES: CC1=CC(C)[C@@H]2[C@H](C1)C(=O)N(C2=O)CCC[N+](C)(C)C.[I-]
• InChI: InChI=1S/C16H27N2O2.HI/c1-11-9-12(2)14-13(10-11)15(19)17(16(14)20)7-6-8-18(3,4)5;/h9,12-14H,6-8,10H2,1-5H3;1H/q+1;/p-1/t12?,13-,14+;/m0./s1
• InChIKey: YZRSOVHANOJWRH-UQOMOVTASA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3aR,7aS)-4,6-dimethyl-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]propyl}trimethylazanium iodide
• IUPAC Traditional name: {3-[(3aR,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl}trimethylazanium iodide

Database IDs

• PubChem SID: 164236512
• PubChem CID: 44658260

CALCULATED PROPERTIES

• Log P: -3.173685
• Molar Refractivity: 92.4722 cm^3
• Polarizability: 31.24405 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.947014
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.173685
• LogD (pH = 7.4): -3.173685

PROPERTIES

Product Information

• Salt Data: I-
• Description: Stereoisomers & Conformers
• Classification: Derivatives & analogs of Natural Compounds