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174025-03-7 | 1,5,9,13-Tetraazacyclohexadecane-1,5,9,13-tetrapropanoic acid
CAS No: 174025-03-7 Catalog No: AG001ZE8 MDL No:
Product Description
Catalog Number:
AG001ZE8
Chemical Name:
1,5,9,13-Tetraazacyclohexadecane-1,5,9,13-tetrapropanoic acid
CAS Number:
174025-03-7
Molecular Formula:
C24H44N4O8
Molecular Weight:
516.6282
IUPAC Name:
3-[5,9,13-tris(2-carboxyethyl)-1,5,9,13-tetrazacyclohexadec-1-yl]propanoic acid
InChI:
InChI=1S/C24H44N4O8/c29-21(30)5-17-25-9-1-10-26(18-6-22(31)32)12-3-14-28(20-8-24(35)36)16-4-15-27(13-2-11-25)19-7-23(33)34/h1-20H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChI Key:
CBUFVNMVOGJUIK-UHFFFAOYSA-N
SMILES:
OC(=O)CCN1CCCN(CCC(=O)O)CCCN(CCCN(CCC1)CCC(=O)O)CCC(=O)O
Properties
Complexity:
551
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
516.316g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
516.636g/mol
Monoisotopic Mass:
516.316g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
162A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-9.6
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