(21S)-12-ethyl-18-(methoxycarbonyl)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-trien-12-ium chloride

• ChemBase ID: 184717
• Molecular Formular: C23H31ClN2O2
• Molecular Mass: 402.95744
• Monoisotopic Mass: 402.20740592
• SMILES: C123C4([C@@H]5C(CC1C(=O)OC)(CC3)CCC[N+]5(CC4)CC)c1c(N2)cccc1.[Cl-]
• Canonical SMILES: COC(=O)C1CC23CCC[N+]4([C@@H]3C3(C1(CC2)Nc1c3cccc1)CC4)CC.[Cl-]
• InChI: InChI=1S/C23H31N2O2.ClH/c1-3-25-13-6-9-21-10-11-23(17(15-21)19(26)27-2)22(12-14-25,20(21)25)16-7-4-5-8-18(16)24-23;/h4-5,7-8,17,20,24H,3,6,9-15H2,1-2H3;1H/q+1;/p-1/t17?,20-,21?,22?,23?,25?;/m0./s1
• InChIKey: BEDFGMKATXMONS-SRNGPLRYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (21S)-12-ethyl-18-(methoxycarbonyl)-2,12-diazahexacyclo[14.2.2.1^9,^1^2.0^1,^9.0^3,^8.0^1^6,^2^1]henicosa-3,5,7-trien-12-ium chloride
• IUPAC Traditional name: (21S)-12-ethyl-18-(methoxycarbonyl)-2,12-diazahexacyclo[14.2.2.1^9,^1^2.0^1,^9.0^3,^8.0^1^6,^2^1]henicosa-3,5,7-trien-12-ium chloride

Database IDs

• PubChem SID: 164240627
• PubChem CID: 52993388

CALCULATED PROPERTIES

• Acid pKa: 17.735647
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.522002
• LogD (pH = 7.4): -1.5189785
• Log P: -1.5189397
• Molar Refractivity: 117.6987 cm^3
• Polarizability: 41.355816 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: Rare Derivatives of Natural Compounds