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122760-91-2 | Calciate(1-), [5,8-bis(carboxymethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-2,5,8,11-tetraazatridecan-13-oato(3-)]-, sodium, hydrate (9CI)
CAS No: 122760-91-2 Catalog No: AG000JE9 MDL No:
Product Description
Catalog Number:
AG000JE9
Chemical Name:
Calciate(1-), [5,8-bis(carboxymethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-2,5,8,11-tetraazatridecan-13-oato(3-)]-, sodium, hydrate (9CI)
CAS Number:
122760-91-2
Molecular Formula:
C16H29CaN5NaO8
Molecular Weight:
482.4979
IUPAC Name:
calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;hydrate
InChI:
InChI=1S/C16H29N5O8.Ca.Na.H2O/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;;;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);;;1H2/q;+2;+1;/p-3
InChI Key:
FHOBFNOBIIQSOV-UHFFFAOYSA-K
SMILES:
CNC(=O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NC)CC(=O)O.[Na].[Ca]
Properties
Complexity:
527
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
497.141g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
497.494g/mol
Monoisotopic Mass:
497.141g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
189A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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