{8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene}amino 3,4,5-trimethoxybenzoate hydrochloride

• ChemBase ID: 183172
• Molecular Formular: C18H25ClN2O5
• Molecular Mass: 384.8545
• Monoisotopic Mass: 384.14519959
• SMILES: N1(C2CC(=NOC(=O)c3cc(c(c(c3)OC)OC)OC)CC1CC2)C.Cl
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)ON=C1CC2CCC(C1)N2C.Cl
• InChI: InChI=1S/C18H24N2O5.ClH/c1-20-13-5-6-14(20)10-12(9-13)19-25-18(21)11-7-15(22-2)17(24-4)16(8-11)23-3;/h7-8,13-14H,5-6,9-10H2,1-4H3;1H
• InChIKey: RXPCLQOOBYAEFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene}amino 3,4,5-trimethoxybenzoate hydrochloride
• IUPAC Traditional name: {8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene}amino 3,4,5-trimethoxybenzoate hydrochloride

Database IDs

• PubChem SID: 164239082
• PubChem CID: 52993291

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.9171301
• LogD (pH = 7.4): 0.46225175
• Log P: 2.4319978
• Molar Refractivity: 92.3782 cm^3
• Polarizability: 36.026505 Å^3
• Polar Surface Area: 69.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds