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21073-99-4 | Octadecanoic acid, compd. with 1,2-ethanediamine (2:1)
CAS No: 21073-99-4 Catalog No: AG002KY8 MDL No:
Product Description
Catalog Number:
AG002KY8
Chemical Name:
Octadecanoic acid, compd. with 1,2-ethanediamine (2:1)
CAS Number:
21073-99-4
Molecular Formula:
C38H80N2O4
Molecular Weight:
629.0528
IUPAC Name:
ethane-1,2-diamine;octadecanoic acid
InChI:
InChI=1S/2C18H36O2.C2H8N2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4/h2*2-17H2,1H3,(H,19,20);1-4H2
InChI Key:
KCWGHIAGIBAKFB-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.NCCN
EC Number:
244-194-7
UNII:
06UN7OHJ4M
Properties
Complexity:
208
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
628.612g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
629.068g/mol
Monoisotopic Mass:
628.612g/mol
Rotatable Bond Count:
33
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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