dimethyl[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaen-1-yl]amine

• ChemBase ID: 3513
• Molecular Formular: C29H51N
• Molecular Mass: 413.72194
• Monoisotopic Mass: 413.40215064
• SMILES: CN(C)CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C
• Canonical SMILES: CN(CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)C
• InChI: InChI=1S/C29H51N/c1-25(2)15-11-18-28(5)21-12-19-26(3)16-9-10-17-27(4)20-13-22-29(6)23-14-24-30(7)8/h15-17,21-22H,9-14,18-20,23-24H2,1-8H3/b26-16+,27-17+,28-21+,29-22+
• InChIKey: OBYAAZRQFIVRJS-GUUMBNHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaen-1-yl]amine
• IUPAC Traditional name: dimethyl[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaen-1-yl]amine
• Synonyms: (4e,8e,12z,16z)-N,N,4,8,13,17,21-Heptamethyldocosa-4,8,12,16,20-Pentaen-1-Amine

Database IDs

• PubChem SID: 160966952; 46504566
• PubChem CID: 448904

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.478929
• LogD (pH = 7.4): 6.503624
• Log P: 8.923503
• Molar Refractivity: 143.6727 cm^3
• Polarizability: 54.67895 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 8.0
• LOG S: -5.67
• Solubility (Water): 8.91e-04 g/l

DETAILS

DrugBank - DB03874

Drug information: experimental