7,8-dimethoxy-11,11-dimethyl-2-oxo-17,19-dioxa-11-azatetracyclo[12.7.0.0^{4,9}.0^{16,20}]henicosa-1(14),4(9),5,7,15,20-hexaen-11-ium iodide

• ChemBase ID: 79978
• Molecular Formular: C22H26INO5
• Molecular Mass: 511.35001
• Monoisotopic Mass: 511.08557094
• SMILES: [N+]1(Cc2c(ccc(c2OC)OC)CC(=O)c2c(cc3c(c2)OCO3)CC1)(C)C.[I-]
• Canonical SMILES: COc1c(OC)ccc2c1C[N+](C)(C)CCc1c(C(=O)C2)cc2c(c1)OCO2.[I-]
• InChI: InChI=1S/C22H26NO5.HI/c1-23(2)8-7-15-10-20-21(28-13-27-20)11-16(15)18(24)9-14-5-6-19(25-3)22(26-4)17(14)12-23;/h5-6,10-11H,7-9,12-13H2,1-4H3;1H/q+1;/p-1
• InChIKey: ZSBBTXWRJNFIAE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethoxy-11,11-dimethyl-2-oxo-17,19-dioxa-11-azatetracyclo[12.7.0.0^{4,9}.0^{16,20}]henicosa-1(14),4(9),5,7,15,20-hexaen-11-ium iodide
• IUPAC Traditional name: 7,8-dimethoxy-11,11-dimethyl-2-oxo-17,19-dioxa-11-azatetracyclo[12.7.0.0^{4,9}.0^{16,20}]henicosa-1(14),4(9),5,7,15,20-hexaen-11-ium iodide
• Synonyms: 3,4-dimethoxy-6,6-dimethyl-14-oxo-5,6,7,8,14,15-hexahydrobenzo[c][1,3]dioxolo[4',5':4,5]benzo[g]azecin-6-ium iodide

Database IDs

• MDL Number: MFCD00218902
• PubChem SID: 162044741
• PubChem CID: 2775687

CALCULATED PROPERTIES

• Acid pKa: 15.349466
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5079273
• LogD (pH = 7.4): -1.5079273
• Log P: -1.5079273
• Molar Refractivity: 117.6419 cm^3
• Polarizability: 41.015396 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false