(1R,12S,19S)-12-ethyl-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraen-16-ium iodide

• ChemBase ID: 204258
• Molecular Formular: C21H27IN2O2
• Molecular Mass: 466.35575
• Monoisotopic Mass: 466.11172611
• SMILES: C12=C(C[C@]3([C@H]4[C@]1(c1c(N2)cccc1)CC[NH+]4CCC3)CC)C(=O)OC.[I-]
• Canonical SMILES: COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)CCC[NH+]2CC4)cccc3.[I-]
• InChI: InChI=1S/C21H26N2O2.HI/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2;/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3;1H/t19-,20-,21-;/m0./s1
• InChIKey: IPRQLIQHHNJRSJ-OCIDDWSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,12S,19S)-12-ethyl-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.0^1,^9.0^2,^7.0^1^6,^1^9]nonadeca-2,4,6,9-tetraen-16-ium iodide
• IUPAC Traditional name: (1R,12S,19S)-12-ethyl-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.0^1,^9.0^2,^7.0^1^6,^1^9]nonadeca-2,4,6,9-tetraen-16-ium iodide

Database IDs

• PubChem SID: 164260168
• PubChem CID: 52993960

CALCULATED PROPERTIES

• Acid pKa: 14.075481
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.678482
• LogD (pH = 7.4): 0.10477687
• Log P: 2.7938316
• Molar Refractivity: 111.3021 cm^3
• Polarizability: 38.15606 Å^3
• Polar Surface Area: 42.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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