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123317-51-1 | 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, 2-[(4-nitrophenyl)methyl]-
CAS No: 123317-51-1 Catalog No: AG000KCK MDL No:
Product Description
Catalog Number:
AG000KCK
Chemical Name:
1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, 2-[(4-nitrophenyl)methyl]-
CAS Number:
123317-51-1
Molecular Formula:
C23H33N5O10
Molecular Weight:
539.5356
IUPAC Name:
2-[4,7,10-tris(carboxymethyl)-6-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
InChI:
InChI=1S/C23H33N5O10/c29-20(30)13-24-5-6-25(14-21(31)32)9-10-27(16-23(35)36)19(12-26(8-7-24)15-22(33)34)11-17-1-3-18(4-2-17)28(37)38/h1-4,19H,5-16H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChI Key:
SQWOBSHRAUJBNP-UHFFFAOYSA-N
SMILES:
OC(=O)CN1CCN(CCN(CCN(C(C1)Cc1ccc(cc1)[N+](=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O
Properties
Complexity:
830
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
539.223g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
539.542g/mol
Monoisotopic Mass:
539.223g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
208A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-8.7
Literature
| Title | Journal |
|---|---|
| Towards the rational design of MRI contrast agents: a practical approach to the synthesis of gadolinium complexes that exhibit optimal water exchange. | Dalton transactions (Cambridge, England : 2003) 20051221 |
| Helix packing in the lactose permease of Escherichia coli: distances between site-directed nitroxides and a lanthanide. | Biochemistry 20010313 |
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