(1S,12S,14S,15E)-15-ethylidene-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: 306251
• Molecular Formular: C20H25N2O+
• Molecular Mass: 309.4253
• Monoisotopic Mass: 309.19668843
• SMILES: c1ccc2c(c1)c1c([nH]2)[C@H]2[N+]3([C@@H](C1)C([C@H](C2)/C(=C\C)/C3)CO)C
• Canonical SMILES: C/C=C\1/C[N+]2(C)[C@@H]3C([C@@H]1C[C@H]2c1c(C3)c2c([nH]1)cccc2)CO
• InChI: InChI=1S/C20H25N2O/c1-3-12-10-22(2)18-9-15-13-6-4-5-7-17(13)21-20(15)19(22)8-14(12)16(18)11-23/h3-7,14,16,18-19,21,23H,8-11H2,1-2H3/q+1/b12-3-/t14-,16?,18+,19+,22?/m1/s1
• InChIKey: KRTATNOTKFNEFT-IJQPYPSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,12S,14S,15E)-15-ethylidene-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-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: Macusine B

Database IDs

• CAS Number: 6792-07-0

CALCULATED PROPERTIES

• Acid pKa: 13.89233
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.9538893
• LogD (pH = 7.4): -1.9538893
• Log P: -1.9538893
• Molar Refractivity: 105.2344 cm^3
• Polarizability: 37.24507 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder