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119928-85-7 | 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, 2-methyl-
CAS No: 119928-85-7 Catalog No: AG000PVJ MDL No:
Product Description
Catalog Number:
AG000PVJ
Chemical Name:
1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, 2-methyl-
CAS Number:
119928-85-7
Molecular Formula:
C17H30N4O8
Molecular Weight:
418.4421
IUPAC Name:
2-[4,7,10-tris(carboxymethyl)-6-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
InChI:
InChI=1S/C17H30N4O8/c1-13-8-20(11-16(26)27)5-4-18(9-14(22)23)2-3-19(10-15(24)25)6-7-21(13)12-17(28)29/h13H,2-12H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChI Key:
HSXRCEVTMOWCFI-UHFFFAOYSA-N
SMILES:
OC(=O)CN1CCN(CCN(C(CN(CC1)CC(=O)O)C)CC(=O)O)CC(=O)O
Properties
Complexity:
588
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
418.206g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
418.447g/mol
Monoisotopic Mass:
418.206g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
162A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-10.2
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