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116418-66-7 | 4,7,10,13-Tetraazahexadecanedioic acid, dibutyl ester, phosphate (1:1) (9CI)
CAS No: 116418-66-7 Catalog No: AG000CFL MDL No:
Product Description
Catalog Number:
AG000CFL
Chemical Name:
4,7,10,13-Tetraazahexadecanedioic acid, dibutyl ester, phosphate (1:1) (9CI)
CAS Number:
116418-66-7
Molecular Formula:
C20H45N4O8P
Molecular Weight:
500.5671
IUPAC Name:
butyl 3-[2-[2-[2-[(3-butoxy-3-oxopropyl)amino]ethylamino]ethylamino]ethylamino]propanoate;phosphoric acid
InChI:
InChI=1S/C20H42N4O4.H3O4P/c1-3-5-17-27-19(25)7-9-21-11-13-23-15-16-24-14-12-22-10-8-20(26)28-18-6-4-2;1-5(2,3)4/h21-24H,3-18H2,1-2H3;(H3,1,2,3,4)
InChI Key:
BNKSNABLEVMMFN-UHFFFAOYSA-N
SMILES:
OP(=O)(O)O.CCCCOC(=O)CCNCCNCCNCCNCCC(=O)OCCCC
Properties
Complexity:
386
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
500.298g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
500.574g/mol
Monoisotopic Mass:
500.298g/mol
Rotatable Bond Count:
23
Topological Polar Surface Area:
179A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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