tripotassium;[2-[bis(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]methyl-hydroxyphosphinate

C6H17K3N2O12P4 — CID 170846888

IUPACtripotassium;[2-[bis(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]methyl-hydroxyphosphinate
SMILESO=P([O-])([O-])CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O.[K+].[K+].[K+]
InChIInChI=1S/C6H20N2O12P4.3K/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20;;;/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20);;;/q;3*+1/p-3
InChIKeyORXNGOVUDPGXGK-UHFFFAOYSA-K
MW550.39 g/mol
LogP-12.75
Rot. Bonds11

About tripotassium;[2-[bis(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]methyl-hydroxyphosphinate

tripotassium;[2-[bis(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]methyl-hydroxyphosphinate (PubChem CID 170846888) has the molecular formula C6H17K3N2O12P4 and a molecular weight of 550.39 g/mol. Its IUPAC name is tripotassium;[2-[bis(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]methyl-hydroxyphosphinate.

Molecular Properties

Compound Nametripotassium;[2-[bis(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]methyl-hydroxyphosphinate
PubChem CID170846888
Molecular FormulaC6H17K3N2O12P4
Molecular Weight550.39 g/mol
Exact Mass549.86
IUPAC Nametripotassium;[2-[bis(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]methyl-hydroxyphosphinate
SMILESO=P([O-])([O-])CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O.[K+].[K+].[K+]
InChIInChI=1S/C6H20N2O12P4.3K/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20;;;/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20);;;/q;3*+1/p-3
InChIKeyORXNGOVUDPGXGK-UHFFFAOYSA-K
XLogP-12.75
TPSA245.09 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.39
LogP ≤ 5-12.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

octaazanium bis([phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl(phosphonomethyl)amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]methylphosphonic acid)
CID 90477617
decasodium;[bis[2-[bis(phosphonatomethyl)amino]ethyl]amino]methylphosphonic acid
CID 20849339
potassium [2-[bis(phosphonomethyl)amino]ethyl-[2-[2-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 119057739
hexapotassium;hydron;N,N,N',N'-tetrakis(phosphonatomethyl)ethane-1,2-diamine
CID 56842167
potassium [bis[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 119057732
octapotassium;N'-[2-[bis(phosphonatomethyl)amino]ethyl]-N-[2-[2-[bis(phosphonatomethyl)amino]ethyl-(phosphonatomethyl)amino]ethyl]-N,N'-bis(phosphonatomethyl)ethane-1,2-diamine;hydron
CID 56844047
[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;gadolinium-153
CID 11758054
[2-[bis(phosphonomethyl)amino]ethyl-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 10351468
[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;iron(2+)
CID 85470345
tripotassium;[hexyl(phosphonatomethyl)amino]methyl-hydroxyphosphinate
CID 57356771
CID 131887973
CID 131887973
octasodium;N'-[2-[bis(phosphonatomethyl)amino]ethyl]-N-[2-[2-[bis(phosphonatomethyl)amino]ethyl-(phosphonatomethyl)amino]ethyl]-N,N'-bis(phosphonatomethyl)ethane-1,2-diamine
CID 139597076

Frequently Asked Questions

What is the IUPAC name of tripotassium;[2-[bis(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]methyl-hydroxyphosphinate?
The IUPAC name of tripotassium;[2-[bis(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]methyl-hydroxyphosphinate (CID 170846888) is tripotassium;[2-[bis(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]methyl-hydroxyphosphinate.
What is the SMILES notation for tripotassium;[2-[bis(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]methyl-hydroxyphosphinate?
The canonical SMILES for tripotassium;[2-[bis(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]methyl-hydroxyphosphinate is O=P([O-])([O-])CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O.[K+].[K+].[K+].
What is the InChIKey of tripotassium;[2-[bis(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]methyl-hydroxyphosphinate?
The InChIKey is ORXNGOVUDPGXGK-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H20N2O12P4.3K/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20;;;/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20);;;/q;3*+1/p-3.
What are the key properties of tripotassium;[2-[bis(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]methyl-hydroxyphosphinate?
tripotassium;[2-[bis(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]methyl-hydroxyphosphinate has a molecular weight of 550.39 g/mol, XLogP of -12.75, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;[2-[bis(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]methyl-hydroxyphosphinate is sourced from PubChem (CID 170846888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).