(1R,9R,10R,12S,19S,20R)-16-ethyl-10-(methoxycarbonyl)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-trien-16-ium iodide

• ChemBase ID: 222714
• Molecular Formular: C23H31IN2O2
• Molecular Mass: 494.40891
• Monoisotopic Mass: 494.14302624
• SMILES: [C@]123[C@@]4([C@@H]5[C@]([C@H]3C)(C[C@H]1C(=O)OC)CCC[N+]5(CC4)CC)c1c(N2)cccc1.[I-]
• Canonical SMILES: COC(=O)[C@@H]1C[C@]23[C@H]([C@]41Nc1c([C@@]54[C@H]3[N+](CC5)(CCC2)CC)cccc1)C.[I-]
• InChI: InChI=1S/C23H31N2O2.HI/c1-4-25-12-7-10-21-14-17(19(26)27-3)23(15(21)2)22(11-13-25,20(21)25)16-8-5-6-9-18(16)24-23;/h5-6,8-9,15,17,20,24H,4,7,10-14H2,1-3H3;1H/q+1;/p-1/t15-,17+,20+,21+,22-,23-,25?;/m1./s1
• InChIKey: NZMMVCQFWCWYFE-SKFNRFRNSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R,10R,12S,19S,20R)-16-ethyl-10-(methoxycarbonyl)-20-methyl-8,16-diazahexacyclo[10.6.1.1^9,^1^2.0^1,^9.0^2,^7.0^1^6,^1^9]icosa-2,4,6-trien-16-ium iodide
• IUPAC Traditional name: (1R,9R,10R,12S,19S,20R)-16-ethyl-10-(methoxycarbonyl)-20-methyl-8,16-diazahexacyclo[10.6.1.1^9,^1^2.0^1,^9.0^2,^7.0^1^6,^1^9]icosa-2,4,6-trien-16-ium iodide

Database IDs

• PubChem SID: 164278624
• PubChem CID: 52994282

CALCULATED PROPERTIES

• Acid pKa: 17.469786
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6015177
• LogD (pH = 7.4): -1.5985733
• Log P: -1.5985357
• Molar Refractivity: 117.5693 cm^3
• Polarizability: 41.355804 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Rare Derivatives of Natural Compounds