(1S,12S,14S,15E)-15-ethylidene-7-hydroxy-13-(hydroxymethyl)-17-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-17-ium

• ChemBase ID: 306193
• Molecular Formular: C20H25N2O2+
• Molecular Mass: 325.4247
• Monoisotopic Mass: 325.19160305
• SMILES: c1(ccc2c(c1)c1c([nH]2)[C@H]2[N+]3([C@@H](C1)C([C@H](C2)/C(=C\C)/C3)CO)C)O
• Canonical SMILES: OCC1[C@@H]2C[C@@H]3[N+]([C@H]1Cc1c3[nH]c3c1cc(O)cc3)(C/C/2=C/C)C
• InChI: InChI=1S/C20H24N2O2/c1-3-11-9-22(2)18-8-15-14-6-12(24)4-5-17(14)21-20(15)19(22)7-13(11)16(18)10-23/h3-6,13,16,18-19,21,23H,7-10H2,1-2H3/p+1/b11-3-/t13-,16?,18+,19+,22?/m1/s1
• InChIKey: DOTYYDUNWITJSJ-PLDVPECNSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,12S,14S,15E)-15-ethylidene-7-hydroxy-13-(hydroxymethyl)-17-methyl-3,17-diazapentacyclo[12.3.1.0^2,^1^0.0^4,^9.0^1^2,^1^7]octadeca-2(10),4,6,8-tetraen-17-ium
• IUPAC Traditional name: (1S,12S,14S,15E)-15-ethylidene-7-hydroxy-13-(hydroxymethyl)-17-methyl-3,17-diazapentacyclo[12.3.1.0^2,^1^0.0^4,^9.0^1^2,^1^7]octadeca-2(10),4,6,8-tetraen-17-ium
• Synonyms: Spegatrine

Database IDs

• CAS Number: 47326-53-4

CALCULATED PROPERTIES

• Acid pKa: 9.547739
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -2.2526922
• LogD (pH = 7.4): -1.9856737
• Log P: -2.2574546
• Molar Refractivity: 107.2153 cm^3
• Polarizability: 37.814625 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder