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128924-91-4 | 1,4,7,10-Tetraazacyclotridecane-1,4,7,10-tetraacetic acid, 12-[(4-nitrophenyl)methyl]-
CAS No: 128924-91-4 Catalog No: AG000YK5 MDL No:
Product Description
Catalog Number:
AG000YK5
Chemical Name:
1,4,7,10-Tetraazacyclotridecane-1,4,7,10-tetraacetic acid, 12-[(4-nitrophenyl)methyl]-
CAS Number:
128924-91-4
Molecular Formula:
C24H35N5O10
Molecular Weight:
553.5622
IUPAC Name:
2-[1,7,10-tris(carboxymethyl)-12-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclotridec-4-yl]acetic acid
InChI:
InChI=1S/C24H35N5O10/c30-21(31)14-25-5-6-26(15-22(32)33)8-10-28(17-24(36)37)13-19(12-27(9-7-25)16-23(34)35)11-18-1-3-20(4-2-18)29(38)39/h1-4,19H,5-17H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)
InChI Key:
YKFLNSYWPDARTR-UHFFFAOYSA-N
SMILES:
OC(=O)CN1CCN(CCN(CCN(CC(C1)Cc1ccc(cc1)[N+](=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O
Properties
Complexity:
796
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
553.238g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
553.569g/mol
Monoisotopic Mass:
553.238g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
208A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-8.5
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