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799829-80-4 | 1,4,7,10,13,16-Hexaazacyclooctadecane, ethanedioate (1:4)
CAS No: 799829-80-4 Catalog No: AG004Z05 MDL No:
Product Description
Catalog Number:
AG004Z05
Chemical Name:
1,4,7,10,13,16-Hexaazacyclooctadecane, ethanedioate (1:4)
CAS Number:
799829-80-4
Molecular Formula:
C20H38N6O16
Molecular Weight:
618.5463
IUPAC Name:
1,4,7,10,13,16-hexazacyclooctadecane;oxalic acid
InChI:
InChI=1S/C12H30N6.4C2H2O4/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;4*3-1(4)2(5)6/h13-18H,1-12H2;4*(H,3,4)(H,5,6)
InChI Key:
ORVNMLMULPQKTM-UHFFFAOYSA-N
SMILES:
N1CCNCCNCCNCCNCCNCC1.OC(=O)C(=O)O.OC(=O)C(=O)O.OC(=O)C(=O)O.OC(=O)C(=O)O
Properties
Complexity:
180
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
618.234g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
22
Hydrogen Bond Donor Count:
14
Isotope Atom Count:
0
Molecular Weight:
618.55g/mol
Monoisotopic Mass:
618.234g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
371A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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