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162148-48-3 | 1,4,7,10-Tetraazacyclododecane-1,7-diacetic acid, 1,7-bis(1,1-dimethylethyl) ester
CAS No: 162148-48-3 Catalog No: AG001SSX MDL No:
Product Description
Catalog Number:
AG001SSX
Chemical Name:
1,4,7,10-Tetraazacyclododecane-1,7-diacetic acid, 1,7-bis(1,1-dimethylethyl) ester
CAS Number:
162148-48-3
Molecular Formula:
C20H40N4O4
Molecular Weight:
400.5560
IUPAC Name:
tert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
InChI:
InChI=1S/C20H40N4O4/c1-19(2,3)27-17(25)15-23-11-7-21-9-13-24(14-10-22-8-12-23)16-18(26)28-20(4,5)6/h21-22H,7-16H2,1-6H3
InChI Key:
OERWIIJOLSXGAQ-UHFFFAOYSA-N
SMILES:
O=C(OC(C)(C)C)CN1CCNCCN(CCNCC1)CC(=O)OC(C)(C)C
NSC Number:
696842
Properties
Complexity:
430
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
400.305g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
400.564g/mol
Monoisotopic Mass:
400.305g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
83.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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