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94199-81-2

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Basic Information
CAS No.: 94199-81-2
Name: disodium dihydrogen [[(1-methylethyl)imino]bis(methylene)]bisphosphonate
Molecular Structure:
Molecular Structure of 94199-81-2 (disodium dihydrogen [[(1-methylethyl)imino]bis(methylene)]bisphosphonate)
Formula: C5H15NO6P2.2Na
Molecular Weight: 291.086882
Synonyms: Disodium dihydrogen (((1-methylethyl)imino)bis(methylene))bisphosphonate;
EINECS: 303-456-1
PSA: 143.58000
LogP: 0.84360
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  • Phosphonic acid, [[(1-methylethyl)imino]bis(methylene)]bis-, disodium salt (9CI)

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    94199-81-2

    Phosphonic acid, [[(1-methylethyl)imino]bis(methylene)]bis-, disodium salt (9CI)

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Specification

The Phosphonic acid, [[(1-methylethyl)imino]bis(methylene)]bis-, disodium salt (9CI), with the CAS registry number 94199-81-2, is also known as Disodium dihydrogen (((1-methylethyl)imino)bis(methylene))bisphosphonate. Its EINECS registry number is 303-456-1. This chemical's molecular formula is C5H15NO6P2.2Na and molecular weight is 291.086882. Its IUPAC name is called disodium [phosphonatomethyl(propan-2-yl)amino]methylphosphonic acid.

Physical properties of Phosphonic acid, [[(1-methylethyl)imino]bis(methylene)]bis-, disodium salt (9CI): (1)H-Bond Donor: 2; (2)H-Bond Acceptor: 7; (3)Rotatable Bond Count: 4; (4)Exact Mass: 291.00135; (5)MonoIsotopic Mass: 291.00135; (6)Topological Polar Surface Area: 124; (7)Heavy Atom Count: 16; (8)Formal Charge: 0; (9)Complexity: 256; (10)Isotope Atom Count: 0; (11)Defined Atom StereoCenter Count: 0; (12)Undefined Atom StereoCenter Count: 0; (13)Defined Bond StereoCenter Count: 0; (14)Undefined Bond StereoCenter Count: 0; (15)Covalently-Bonded Unit Count: 3.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)N(CP(=O)(O)O)CP(=O)([O-])[O-].[Na+].[Na+]
(2)InChI: InChI=1S/C5H15NO6P2.2Na/c1-5(2)6(3-13(7,8)9)4-14(10,11)12;;/h5H,3-4H2,1-2H3,(H2,7,8,9)(H2,10,11,12);;/q;2*+1/p-2
(3)InChIKey: OLVZKKXNNWXAPU-UHFFFAOYSA-L