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

• ChemBase ID: 209784
• Molecular Formular: C22H29ClN2O2
• Molecular Mass: 388.93086
• Monoisotopic Mass: 388.19175586
• SMILES: C12=C(C[C@]3([C@H]4[C@]1(c1c(N2)cccc1)CC[N+]4(CCC3)C)CC)C(=O)OC.[Cl-]
• Canonical SMILES: COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)CCC[N+]2(CC4)C)cccc3.[Cl-]
• InChI: InChI=1S/C22H28N2O2.ClH/c1-4-21-10-7-12-24(2)13-11-22(20(21)24)16-8-5-6-9-17(16)23-18(22)15(14-21)19(25)26-3;/h5-6,8-9,20H,4,7,10-14H2,1-3H3;1H/t20-,21-,22-,24?;/m0./s1
• InChIKey: SPOTUWJJTNWCGH-PYOFEYKTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,12S,19S)-12-ethyl-10-(methoxycarbonyl)-16-methyl-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 chloride
• IUPAC Traditional name: (1R,12S,19S)-12-ethyl-10-(methoxycarbonyl)-16-methyl-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 chloride

Database IDs

• PubChem SID: 164265694
• PubChem CID: 52994084

CALCULATED PROPERTIES

• Acid pKa: 13.784208
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3685048
• LogD (pH = 7.4): -1.3684939
• Log P: -1.368505
• Molar Refractivity: 116.1988 cm^3
• Polarizability: 39.99873 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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