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177900-05-9 | 1,3,6,10-Tetraazacyclododecane-1,3,6,10-tetraacetic acid
CAS No: 177900-05-9 Catalog No: AG0025LH MDL No:
Product Description
Catalog Number:
AG0025LH
Chemical Name:
1,3,6,10-Tetraazacyclododecane-1,3,6,10-tetraacetic acid
CAS Number:
177900-05-9
Molecular Formula:
C16H28N4O8
Molecular Weight:
404.4155
IUPAC Name:
2-[1,3,10-tris(carboxymethyl)-1,3,6,10-tetrazacyclododec-6-yl]acetic acid
InChI:
InChI=1S/C16H28N4O8/c21-13(22)8-17-2-1-3-18(9-14(23)24)5-7-20(11-16(27)28)12-19(6-4-17)10-15(25)26/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChI Key:
FHQWIXXRHHMBQL-UHFFFAOYSA-N
SMILES:
OC(=O)CN1CCCN(CCN(CN(CC1)CC(=O)O)CC(=O)O)CC(=O)O
Properties
Complexity:
513
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
404.191g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
404.42g/mol
Monoisotopic Mass:
404.191g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
162A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-10.1
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