(3aS,9aR)-2-[3-(dimethylamino)propyl]-5,5-dimethyl-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,9aH-cyclohexa[f]isoindole-1,3-dione

• ChemBase ID: 185834
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)CC1=C(C2)CCCC1(C)C)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)[C@H]2[C@@H](C1=O)CC1=C(C2)CCCC1(C)C)C
• InChI: InChI=1S/C19H30N2O2/c1-19(2)8-5-7-13-11-14-15(12-16(13)19)18(23)21(17(14)22)10-6-9-20(3)4/h14-15H,5-12H2,1-4H3/t14-,15+/m1/s1
• InChIKey: DTTYFBUJAORCHB-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,9aR)-2-[3-(dimethylamino)propyl]-5,5-dimethyl-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,9aH-cyclohexa[f]isoindole-1,3-dione
• IUPAC Traditional name: (3aS,9aR)-2-[3-(dimethylamino)propyl]-5,5-dimethyl-3aH,4H,6H,7H,8H,9H,9aH-cyclohexa[f]isoindole-1,3-dione

Database IDs

• PubChem SID: 164241744
• PubChem CID: 744586

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.366032
• LogD (pH = 7.4): 0.065818906
• Log P: 1.9574713
• Molar Refractivity: 92.7155 cm^3
• Polarizability: 36.102474 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds