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120041-08-9 | 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 10-(2-hydroxypropyl)-
CAS No: 120041-08-9 Catalog No: AG000Q77 MDL No:
Product Description
Catalog Number:
AG000Q77
Chemical Name:
1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 10-(2-hydroxypropyl)-
CAS Number:
120041-08-9
Molecular Formula:
C17H32N4O7
Molecular Weight:
404.4586
IUPAC Name:
2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
InChI:
InChI=1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChI Key:
IQUHNCOJRJBMSU-UHFFFAOYSA-N
SMILES:
CC(CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)O
Properties
Complexity:
488
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
404.227g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
404.464g/mol
Monoisotopic Mass:
404.227g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
145A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-8.2
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