| CAS Number | 207226-35-5 |
| Catalog Number | AG002IW5(AGN-PC-00UN04) |
| Chemical Name | Calciate(3-), [N-[2-[bis[(carboxy-κO)methyl]amino-κN]ethyl]-N-[2-[[(carboxy-κO)methyl](carboxymethyl)amino-κN]ethyl]glycinato(5-)-κN]-, trisodium, hydrate |
| EC Number | 606-611-4 |
| IUPAC Name | calcium;trisodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;hydrate |
| InChI | InChI=1S/C14H23N3O10.Ca.3Na.H2O/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;;1H2/q;+2;3*+1;/p-5 |
| InChI Key | AWBWYUNJDQLQGT-UHFFFAOYSA-I |
| MDL Number | MFCD00150947 |
| Molecular Formula | C14H20CaN3Na3O11 |
| Molecular Weight | 515.3694 |
| SMILES | O=C(C[N]12CC([O-][Ca+2]1345[O-]C(C[N]3(CC[N]5(CC2)CC([O-])=O)CC([O-]4)=O)=O)=O)[O-].[Na+].O.[Na+].[Na+] |
| Synonyms | 207226-35-5,
Diethylenetriamine-pentaacetic acid calcium trisodium salt hydrate,
Diethylenetriamine-pentaacetic acid calcium trisodium salt,
CTK8E6682,
KS-000017NE,
AKOS025294872,
RT-012338,
DiethylenetriaminepentaaceticAcidCalciumTrisodiumSaltHydrate,
DIETHYLENETRIAMINE-PENTAACETIC AC. CALC. TRISO. SALT HYDRATE,
Calciate(3-), [N-[2-[bis[(carboxy-kappaO)methyl]amino-kappaN]ethyl]-N-[2-[[(carboxy-kappaO)methyl](carboxymethyl)amino-kappaN]ethyl]glycinato(5-)-kappaN]-, trisodium, hydrate (9CI),
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| Complexity | 454 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 6 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 515.042g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 14 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 515.371g/mol |
| Monoisotopic Mass | 515.042g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 211A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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