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94199-80-1

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Basic Information
CAS No.: 94199-80-1
Name: tetrasodium [(propylimino)bis(methylene)]diphosphonate
Molecular Structure:
Molecular Structure of 94199-80-1 (tetrasodium [(propylimino)bis(methylene)]diphosphonate)
Formula: C5H15NO6P2.4Na
Molecular Weight: 335.050542
Synonyms: Tetrasodium ((propylimino)bis(methylene))diphosphonate;
EINECS: 303-455-6
PSA: 149.24000
LogP: 1.72160
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  • Phosphonicacid, [(propylimino)bis(methylene)]bis-, tetrasodium salt (9CI)

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    94199-80-1

    Phosphonicacid, [(propylimino)bis(methylene)]bis-, tetrasodium salt (9CI)

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Specification

The Phosphonicacid, [(propylimino)bis(methylene)]bis-, tetrasodium salt (9CI), with the CAS registry number 94199-80-1, is also known as Tetrasodium ((propylimino)bis(methylene))diphosphonate. Its EINECS registry number is 303-455-6. This chemical's molecular formula is C5H15NO6P2.4Na and molecular weight is 335.050542. Its IUPAC name is called tetrasodium N,N-bis(phosphonatomethyl)propan-1-amine.

Physical properties of Phosphonicacid, [(propylimino)bis(methylene)]bis-, tetrasodium salt (9CI): (1)H-Bond Donor: 0; (2)H-Bond Acceptor: 7; (3)Rotatable Bond Count: 4; (4)Exact Mass: 334.965239; (5)MonoIsotopic Mass: 334.965239; (6)Topological Polar Surface Area: 130; (7)Heavy Atom Count: 18; (8)Formal Charge: 0; (9)Complexity: 210; (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: 5.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
(2)InChI: InChI=1S/C5H15NO6P2.4Na/c1-2-3-6(4-13(7,8)9)5-14(10,11)12;;;;/h2-5H2,1H3,(H2,7,8,9)(H2,10,11,12);;;;/q;4*+1/p-4
(3)InChIKey: QERBDUDCPJCLER-UHFFFAOYSA-J