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175854-39-4 | 1,4,7,10-Tetraazacyclododecane-1,4,7-tricarboxylic acid, 1,4,7-tris(1,1-dimethylethyl) ester
CAS No: 175854-39-4 Catalog No: AG00218R MDL No:MFCD09953471
Product Description
Catalog Number:
AG00218R
Chemical Name:
1,4,7,10-Tetraazacyclododecane-1,4,7-tricarboxylic acid, 1,4,7-tris(1,1-dimethylethyl) ester
CAS Number:
175854-39-4
Molecular Formula:
C23H44N4O6
Molecular Weight:
472.6187
MDL Number:
MFCD09953471
IUPAC Name:
tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
InChI:
InChI=1S/C23H44N4O6/c1-21(2,3)31-18(28)25-12-10-24-11-13-26(19(29)32-22(4,5)6)15-17-27(16-14-25)20(30)33-23(7,8)9/h24H,10-17H2,1-9H3
InChI Key:
ZXASHTYJQJMCQR-UHFFFAOYSA-N
SMILES:
O=C(N1CCN(CCNCCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC(C)(C)C
Properties
Complexity:
621
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
472.326g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
472.627g/mol
Monoisotopic Mass:
472.326g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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