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138404-96-3 | Pentanoic acid, 2-propyl-, 2-[(1-oxohexadecyl)amino]-1-[[(1-oxohexadecyl)amino]methyl]ethyl ester
CAS No: 138404-96-3 Catalog No: AG0018PX MDL No:
Product Description
Catalog Number:
AG0018PX
Chemical Name:
Pentanoic acid, 2-propyl-, 2-[(1-oxohexadecyl)amino]-1-[[(1-oxohexadecyl)amino]methyl]ethyl ester
CAS Number:
138404-96-3
Molecular Formula:
C43H84N2O4
Molecular Weight:
693.1381
IUPAC Name:
N-[2-[(hexadecanoylamino)-hydroxymethyl]-3-oxo-4-propylheptyl]hexadecanamide
InChI:
InChI=1S/C43H84N2O4/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-35-40(46)44-37-39(42(48)38(33-7-3)34-8-4)43(49)45-41(47)36-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h38-39,43,49H,5-37H2,1-4H3,(H,44,46)(H,45,47)
InChI Key:
HMDFKQQSXZVUES-UHFFFAOYSA-N
SMILES:
CCCC(C(=O)OC(CNC(=O)CCCCCCCCCCCCCCC)CNC(=O)CCCCCCCCCCCCCCC)CCC
Properties
Complexity:
752
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
692.643g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
693.155g/mol
Monoisotopic Mass:
692.643g/mol
Rotatable Bond Count:
38
Topological Polar Surface Area:
95.5A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
15.5
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