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121915-83-1 | Calciate(1-), [10-[2-(hydroxy-κO)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetato(3-)-κN1,κN4,κN7,κN10,κO1,κO4,κO7]-, calcium (2:1)
CAS No: 121915-83-1 Catalog No: AG0016EN MDL No:
Product Description
Catalog Number:
AG0016EN
Chemical Name:
Calciate(1-), [10-[2-(hydroxy-κO)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetato(3-)-κN1,κN4,κN7,κN10,κO1,κO4,κO7]-, calcium (2:1)
CAS Number:
121915-83-1
IUPAC Name:
tricalcium;2-[4,7-bis(carboxylatomethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
InChI:
InChI=1S/2C17H32N4O7.3Ca/c2*1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26;;;/h2*14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28);;;/q;;3*+2/p-6
InChI Key:
LIUKFIPDXXYGSI-UHFFFAOYSA-H
Properties
Complexity:
471
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
922.295g/mol
Formal Charge:
0
Heavy Atom Count:
59
Hydrogen Bond Acceptor Count:
22
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
923.114g/mol
Monoisotopic Mass:
922.295g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
307A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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