(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-14,18-dihydroxy-8-methyl-15-propyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-ium

• ChemBase ID: 130433
• Molecular Formular: C23H33N2O2+
• Molecular Mass: 369.52032
• Monoisotopic Mass: 369.25420331
• SMILES: O[C@@H]1C2[C@@H]3C[C@@]41c1ccccc1N(C)[C@H]4[C@@H]1C[C@@H]2[C@H](CC)[C@@H](O)[N+]31CCC
• Canonical SMILES: CCC[N+]12[C@H]3C[C@@]45[C@H]([C@@H]2C[C@@H](C3[C@H]4O)[C@@H]([C@H]1O)CC)N(C)c1c5cccc1
• InChI: InChI=1S/C23H33N2O2/c1-4-10-25-17-11-14(13(5-2)22(25)27)19-18(25)12-23(21(19)26)15-8-6-7-9-16(15)24(3)20(17)23/h6-9,13-14,17-22,26-27H,4-5,10-12H2,1-3H3/q+1/t13-,14-,17-,18-,19?,20-,21+,22+,23+,25?/m0/s1
• InChIKey: UAUHEPXILIZYCU-UUEXUKNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-14,18-dihydroxy-8-methyl-15-propyl-8,15-diazahexacyclo[14.2.1.0^1,^9.0^2,^7.0^1^0,^1^5.0^1^2,^1^7]nonadeca-2,4,6-trien-15-ium
• IUPAC Traditional name: prajmaline
• Synonyms: Prajmaline

Database IDs

• CAS Number: 35080-11-6
• PubChem SID: 162224712
• PubChem CID: 37042; 12045976
• ATC CODE: C01BA08
• Chemspider ID: 16735977
• Unique Ingredient Identifier: 75934UD4GJ
• Wikipedia Title: Prajmaline

CALCULATED PROPERTIES

• Acid pKa: 12.014543
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4321964
• LogD (pH = 7.4): -1.4319981
• Log P: -1.4321985
• Molar Refractivity: 117.752 cm^3
• Polarizability: 41.749886 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true