(1R,12S,19S)-12,16-diethyl-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: 182834
• Molecular Formular: C23H31IN2O2
• Molecular Mass: 494.40891
• Monoisotopic Mass: 494.14302624
• SMILES: C12=C(C[C@]3([C@H]4[C@]1(c1c(N2)cccc1)CC[N+]4(CCC3)CC)CC)C(=O)OC.[I-]
• Canonical SMILES: COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)CCC[N+]2(CC4)CC)cccc3.[I-]
• InChI: InChI=1S/C23H30N2O2.HI/c1-4-22-11-8-13-25(5-2)14-12-23(21(22)25)17-9-6-7-10-18(17)24-19(23)16(15-22)20(26)27-3;/h6-7,9-10,21H,4-5,8,11-15H2,1-3H3;1H/t21-,22-,23-,25?;/m0./s1
• InChIKey: IOXQUZMZQNSDNU-RPAYJPLESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,12S,19S)-12,16-diethyl-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)-12,16-diethyl-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: 164238744
• PubChem CID: 52993274

CALCULATED PROPERTIES

• Acid pKa: 13.784202
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0116968
• LogD (pH = 7.4): -1.011686
• Log P: -1.0116969
• Molar Refractivity: 120.9474 cm^3
• Polarizability: 41.84175 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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