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149353-23-1

149353-23-1 | 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 1,4,7-tris(1,1-dimethylethyl) ester, hydrobromide (1:1)

CAS No: 149353-23-1 Catalog No: AG001LL5 MDL No:

Product Description

Catalog Number:
AG001LL5
Chemical Name:
1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 1,4,7-tris(1,1-dimethylethyl) ester, hydrobromide (1:1)
CAS Number:
149353-23-1
Molecular Formula:
C26H51BrN4O6
Molecular Weight:
595.6103
IUPAC Name:
tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;hydrobromide
InChI:
InChI=1S/C26H50N4O6.BrH/c1-24(2,3)34-21(31)18-28-12-10-27-11-13-29(19-22(32)35-25(4,5)6)15-17-30(16-14-28)20-23(33)36-26(7,8)9;/h27H,10-20H2,1-9H3;1H
InChI Key:
GMECCVFSBLSIKE-UHFFFAOYSA-N
SMILES:
O=C(OC(C)(C)C)CN1CCN(CCNCCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.Br

Properties

Complexity:
665  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
594.299g/mol
Formal Charge:
0
Heavy Atom Count:
37  
Hydrogen Bond Acceptor Count:
10  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
595.62g/mol
Monoisotopic Mass:
594.299g/mol
Rotatable Bond Count:
12  
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0

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