(12R)-11,11-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-11-ium iodide

• ChemBase ID: 200920
• Molecular Formular: C19H20INO2
• Molecular Mass: 421.27207
• Monoisotopic Mass: 421.05387689
• SMILES: c12[C@@H]3[N+](CCc2cc2c(c1c1c(C3)cccc1)OCO2)(C)C.[I-]
• Canonical SMILES: C[N+]1(C)CCc2c3[C@H]1Cc1ccccc1c3c1c(c2)OCO1.[I-]
• InChI: InChI=1S/C19H20NO2.HI/c1-20(2)8-7-13-10-16-19(22-11-21-16)18-14-6-4-3-5-12(14)9-15(20)17(13)18;/h3-6,10,15H,7-9,11H2,1-2H3;1H/q+1;/p-1/t15-;/m1./s1
• InChIKey: JJSXYAYKUWICSZ-XFULWGLBSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (12R)-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(19),15,17-hexaen-11-ium iodide
• IUPAC Traditional name: (12R)-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(19),15,17-hexaen-11-ium iodide

Database IDs

• PubChem SID: 164256830
• PubChem CID: 52993890

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8376911
• LogD (pH = 7.4): -0.8376911
• Log P: -0.8376911
• Molar Refractivity: 97.7068 cm^3
• Polarizability: 34.656002 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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