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137076-54-1 | 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, 1,4,7-tris(1,1-dimethylethyl) ester
CAS No: 137076-54-1 Catalog No: AG0012TN MDL No:MFCD02259697
Product Description
Catalog Number:
AG0012TN
Chemical Name:
1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, 1,4,7-tris(1,1-dimethylethyl) ester
CAS Number:
137076-54-1
Molecular Formula:
C28H51N4O8-
Molecular Weight:
571.7265
MDL Number:
MFCD02259697
IUPAC Name:
2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
InChI:
InChI=1S/C28H52N4O8/c1-26(2,3)38-23(35)19-30-12-10-29(18-22(33)34)11-13-31(20-24(36)39-27(4,5)6)15-17-32(16-14-30)21-25(37)40-28(7,8)9/h10-21H2,1-9H3,(H,33,34)
InChI Key:
RVUXZXMKYMSWOM-UHFFFAOYSA-N
SMILES:
[O-]C(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
Properties
Complexity:
799
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
572.379g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
572.744g/mol
Monoisotopic Mass:
572.379g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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