18-amino-10-[(2-aminoethyl)amino]octadecan-9-ol

• ChemBase ID: 108956
• Molecular Formular: C20H45N3O
• Molecular Mass: 343.5908
• Monoisotopic Mass: 343.35626308
• SMILES: CCCCCCCCC(O)C(CCCCCCCCN)NCCN
• Canonical SMILES: CCCCCCCCC(C(NCCN)CCCCCCCCN)O
• InChI: InChI=1S/C20H45N3O/c1-2-3-4-5-9-12-15-20(24)19(23-18-17-22)14-11-8-6-7-10-13-16-21/h19-20,23-24H,2-18,21-22H2,1H3
• InChIKey: JFNLBUBUPYSLTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 18-amino-10-[(2-aminoethyl)amino]octadecan-9-ol
• IUPAC Traditional name: 18-amino-10-[(2-aminoethyl)amino]octadecan-9-ol
• Synonyms: 9-β-AMINOETHYLAMINO-10-HYDROXYSTEARYLAMINE

Database IDs

• PubChem SID: 162106267
• PubChem CID: 21321016

CALCULATED PROPERTIES

• Acid pKa: 14.604501
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.8350382
• LogD (pH = 7.4): -1.2729958
• Log P: 3.989494
• Molar Refractivity: 105.6193 cm^3
• Polarizability: 42.807613 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209348

MP Biomedicals Rare Chemical collection