Caldiamide Sodium

Synopsis, Chemistry

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Also known as: 131410-50-9, Caldiamide sodium anhydrous, Dv-7572, Calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate, 9g03615q60, Ccris 6697

Molecular Formula

C₁₆H₂₆CaN₅NaO₈

Molecular Weight

479.47 g/mol

InChI Key

YOVKQJBQALQTMU-UHFFFAOYSA-K

FDA UNII

9G03615Q60

1 2D Structure

Caldiamide Sodium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate

2.1.2 InChI

InChI=1S/C16H29N5O8.Ca.Na/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);;/q;+2;+1/p-3

2.1.3 InChI Key

YOVKQJBQALQTMU-UHFFFAOYSA-K

2.1.4 Canonical SMILES

CNC(=O)CN(CCN(CCN(CC(=O)NC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Ca+2]

2.2 Other Identifiers

2.2.1 UNII

9G03615Q60

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 131410-50-9

2. Caldiamide Sodium Anhydrous

3. Dv-7572

4. Calcium;sodium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate

5. 9g03615q60

6. Ccris 6697

7. Unii-9g03615q60

8. Chembl2106197

9. Dtxsid50157033

10. Q27272509

11. Calciate(1-), (5,8-bis(carboxymethyl)-11-(2-(methylamino)-2-oxoethyl)-3-oxo-2,5,8,11-tetraazatridecan-13-oato(3-))-, Sodium

12. Sodium (n,n-bis(2-((carboxymethyl)(methylcarbamoyl)methyl)amino)ethyl)glycinato(3-))calciate(1-)

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₆CaN₅NaO₈
Molecular Weight	479.47 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	13
Exact Mass	479.1304979 g/mol
Monoisotopic Mass	479.1304979 g/mol
Topological Polar Surface Area	188 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	527
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3