sodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hexahydrate

C4H21N3NaO11P — CID 127255859

IUPACsodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hexahydrate
SMILESCN(CC(=O)[O-])/C(N)=N/P(=O)(O)O.O.O.O.O.O.O.[Na+]
InChIInChI=1S/C4H10N3O5P.Na.6H2O/c1-7(2-3(8)9)4(5)6-13(10,11)12;;;;;;;/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12);;6*1H2/q;+1;;;;;;/p-1
InChIKeyVGXZXCJEYKNCHU-UHFFFAOYSA-M
MW341.19 g/mol
LogP-10.87
Rot. Bonds3

About sodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hexahydrate

sodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hexahydrate (PubChem CID 127255859) has the molecular formula C4H21N3NaO11P and a molecular weight of 341.19 g/mol. Its IUPAC name is sodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hexahydrate.

Molecular Properties

Compound Namesodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hexahydrate
PubChem CID127255859
Molecular FormulaC4H21N3NaO11P
Molecular Weight341.19 g/mol
Exact Mass341.08
IUPAC Namesodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hexahydrate
SMILESCN(CC(=O)[O-])/C(N)=N/P(=O)(O)O.O.O.O.O.O.O.[Na+]
InChIInChI=1S/C4H10N3O5P.Na.6H2O/c1-7(2-3(8)9)4(5)6-13(10,11)12;;;;;;;/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12);;6*1H2/q;+1;;;;;;/p-1
InChIKeyVGXZXCJEYKNCHU-UHFFFAOYSA-M
XLogP-10.87
TPSA328.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 5-10.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

sodium;2-[methyl-(N'-phosphonocarbamimidoyl)amino]acetate;hexahydrate
CID 135742694
sodium 2-[methyl-[(Z)-N'-phosphonocarbamimidoyl]amino]acetate
CID 138395770
dipotassium;2-[methyl-[(Z)-N'-phosphonocarbamimidoyl]amino]acetate
CID 20844331
2-[methyl-(N'-phosphonocarbamimidoyl)amino]acetic acid;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173060806
sodium 2-(dimethylamino)acetate
CID 23695761
sodium 2-[methyl(sulfidocarbothioyl)amino]acetate
CID 102587922
disodium;2-[dodecanoyl(methyl)amino]acetate;fluoro(hydroxy)phosphinate
CID 172550095
2-[(2-azaniumylacetyl)-methylamino]acetate
CID 6995175
sodium 2-phosphonoacetate
CID 70692044
disodium;guanidine;diacetate
CID 172858856
disodium;dihydrogen phosphate;acetate
CID 86638819
disodium;bis(2-[carbamimidoyl(methyl)amino]acetic acid);hydrogen phosphate
CID 175418807

Frequently Asked Questions

What is the IUPAC name of sodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hexahydrate?
The IUPAC name of sodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hexahydrate (CID 127255859) is sodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hexahydrate.
What is the SMILES notation for sodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hexahydrate?
The canonical SMILES for sodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hexahydrate is CN(CC(=O)[O-])/C(N)=N/P(=O)(O)O.O.O.O.O.O.O.[Na+].
What is the InChIKey of sodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hexahydrate?
The InChIKey is VGXZXCJEYKNCHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10N3O5P.Na.6H2O/c1-7(2-3(8)9)4(5)6-13(10,11)12;;;;;;;/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12);;6*1H2/q;+1;;;;;;/p-1.
What are the key properties of sodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hexahydrate?
sodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hexahydrate has a molecular weight of 341.19 g/mol, XLogP of -10.87, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetate;hexahydrate is sourced from PubChem (CID 127255859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).