(NZ)-N-[(dodecylsulfanyl)({[(4-methoxyphenyl)methyl]amino})methylidene]-3-ethoxypropan-1-amine hydrobromide

• ChemBase ID: 265560
• Molecular Formular: C26H47BrN2O2S
• Molecular Mass: 531.63258
• Monoisotopic Mass: 530.25416175
• SMILES: C(=N\CCCOCC)(/NCc1ccc(cc1)OC)\SCCCCCCCCCCCC.Br
• Canonical SMILES: CCOCCC/N=C(/NCc1ccc(cc1)OC)\SCCCCCCCCCCCC.Br
• InChI: InChI=1S/C26H46N2O2S.BrH/c1-4-6-7-8-9-10-11-12-13-14-22-31-26(27-20-15-21-30-5-2)28-23-24-16-18-25(29-3)19-17-24;/h16-19H,4-15,20-23H2,1-3H3,(H,27,28);1H
• InChIKey: QGMVOKYJYSCICP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (NZ)-N-[(dodecylsulfanyl)({[(4-methoxyphenyl)methyl]amino})methylidene]-3-ethoxypropan-1-amine hydrobromide
• IUPAC Traditional name: (NZ)-N-[(dodecylsulfanyl)({[(4-methoxyphenyl)methyl]amino})methylidene]-3-ethoxypropan-1-amine hydrobromide
• Synonyms: N-[(dodecylsulfanyl)({[(4-methoxyphenyl)methyl]amino})methylidene]-3-ethoxypropan-1-amine hydrobromide

Database IDs

• MDL Number: MFCD16039998
• PubChem SID: 164321470
• PubChem CID: 47002449

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.276133
• LogD (pH = 7.4): 6.3249354
• Log P: 7.6280103
• Molar Refractivity: 136.6998 cm^3
• Polarizability: 53.49707 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 8.484

Product Information

• Purity: 95%