(12R)-17-hydroxy-11,11-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-11-ium iodide

• ChemBase ID: 191929
• Molecular Formular: C19H20INO3
• Molecular Mass: 437.27147
• Monoisotopic Mass: 437.04879151
• SMILES: c12c3c4c(C[C@H]1[N+](CCc2cc1c3OCO1)(C)C)ccc(c4)O.[I-]
• Canonical SMILES: Oc1ccc2c(c1)c1c3OCOc3cc3c1[C@@H](C2)[N+](C)(C)CC3.[I-]
• InChI: InChI=1S/C19H19NO3.HI/c1-20(2)6-5-12-8-16-19(23-10-22-16)18-14-9-13(21)4-3-11(14)7-15(20)17(12)18;/h3-4,8-9,15H,5-7,10H2,1-2H3;1H/t15-;/m1./s1
• InChIKey: ZFRFXRVUWCAHGJ-XFULWGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12R)-17-hydroxy-11,11-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^2,^6.0^8,^2^0.0^1^4,^1^9]icosa-1(20),2(6),7,14,16,18-hexaen-11-ium iodide
• IUPAC Traditional name: (12R)-17-hydroxy-11,11-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^2,^6.0^8,^2^0.0^1^4,^1^9]icosa-1(20),2(6),7,14,16,18-hexaen-11-ium iodide

Database IDs

• PubChem SID: 164247839
• PubChem CID: 52993732

CALCULATED PROPERTIES

• Acid pKa: 9.816722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1387959
• LogD (pH = 7.4): -0.9800005
• Log P: -1.1412565
• Molar Refractivity: 99.6877 cm^3
• Polarizability: 35.233437 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Genuine Natural Compounds