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128924-92-5 | 1,4,7,10-Tetraazacyclotridecane-1,4,7-triacetic acid, 12-[(4-nitrophenyl)methyl]-
CAS No: 128924-92-5 Catalog No: AG000YK4 MDL No:
Product Description
Catalog Number:
AG000YK4
Chemical Name:
1,4,7,10-Tetraazacyclotridecane-1,4,7-triacetic acid, 12-[(4-nitrophenyl)methyl]-
CAS Number:
128924-92-5
Molecular Formula:
C22H33N5O8
Molecular Weight:
495.5261
IUPAC Name:
2-[7,10-bis(carboxymethyl)-12-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclotridec-4-yl]acetic acid
InChI:
InChI=1S/C22H33N5O8/c28-20(29)14-24-6-5-23-12-18(11-17-1-3-19(4-2-17)27(34)35)13-26(16-22(32)33)10-9-25(8-7-24)15-21(30)31/h1-4,18,23H,5-16H2,(H,28,29)(H,30,31)(H,32,33)
InChI Key:
FURLMJAWKCZJLD-UHFFFAOYSA-N
SMILES:
OC(=O)CN1CCNCC(CN(CCN(CC1)CC(=O)O)CC(=O)O)Cc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
710
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
495.233g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
495.533g/mol
Monoisotopic Mass:
495.233g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
180A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-6.3
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