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CHEMISTRY
Discover Molecule Insights

ACTIVE PHARMA INGREDIENTS

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1 USDMF

Synopsis

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Chemistry

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Also known as:

Molecular Formula

C₁₀H₁₆K₁₆N₂O₂₄P₈

Molecular Weight

1421.60 g/mol

InChI Key

UPZCVAMMNKEGSM-UHFFFAOYSA-A

1 2D Structure

R915

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

hexadecapotassium;N,N,N',N'-tetrakis(diphosphonatomethyl)hexane-1,6-diamine

2.1.2 InChI

InChI=1S/C10H32N2O24P8.16K/c13-37(14,15)7(38(16,17)18)11(8(39(19,20)21)40(22,23)24)5-3-1-2-4-6-12(9(41(25,26)27)42(28,29)30)10(43(31,32)33)44(34,35)36;;;;;;;;;;;;;;;;/h7-10H,1-6H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)(H2,34,35,36);;;;;;;;;;;;;;;;/q;16*+1/p-16

2.1.3 InChI Key

UPZCVAMMNKEGSM-UHFFFAOYSA-A

2.1.4 Canonical SMILES

C(CCCN(C(P(=O)([O-])[O-])P(=O)([O-])[O-])C(P(=O)([O-])[O-])P(=O)([O-])[O-])CCN(C(P(=O)([O-])[O-])P(=O)([O-])[O-])C(P(=O)([O-])[O-])P(=O)([O-])[O-].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+]

2.2 Create Date

2013-05-09

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₆K₁₆N₂O₂₄P₈
Molecular Weight	1421.60 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	26
Rotatable Bond Count	11
Exact Mass	1421.2168179 g/mol
Monoisotopic Mass	1419.2186991 g/mol
Topological Polar Surface Area	512 Å²
Heavy Atom Count	60
Formal Charge	0
Complexity	989
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	17