(2S,3R,4E)-2-amino-18-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]octadec-4-ene-1,3-diol

• ChemBase ID: 175035
• Molecular Formular: C24H39N5O5
• Molecular Mass: 477.59696
• Monoisotopic Mass: 477.29511937
• SMILES: OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCCNc1ccc(c2c1non2)[N+](=O)[O-])O)N
• Canonical SMILES: OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCCNc1ccc(c2c1non2)[N+](=O)[O-])O)N
• InChI: InChI=1S/C24H39N5O5/c25-19(18-30)22(31)14-12-10-8-6-4-2-1-3-5-7-9-11-13-17-26-20-15-16-21(29(32)33)24-23(20)27-34-28-24/h12,14-16,19,22,26,30-31H,1-11,13,17-18,25H2/b14-12+/t19-,22+/m0/s1
• InChIKey: MNFOPKRTMFDMJV-HCEDEFRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4E)-2-amino-18-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]octadec-4-ene-1,3-diol
• IUPAC Traditional name: (2S,3R,4E)-2-amino-18-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]octadec-4-ene-1,3-diol
• Synonyms: (2S,3R,4E)-ω(7-Nitro-2,1,3-benzoxadiazol-4-yl) 2-Aminooctadec-4-ene-1,3-diol; NBD D-erythro-Sphingosine

Database IDs

• PubChem SID: 164230945
• PubChem CID: 71750960

CALCULATED PROPERTIES

• Acid pKa: 12.63542
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 1.4301059
• LogD (pH = 7.4): 2.5704277
• Log P: 4.384509
• Molar Refractivity: 135.2127 cm^3
• Polarizability: 51.6628 Å^3
• Polar Surface Area: 163.25 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N381270

A fluorescent labelling compound.