[[amino-[1-carboxyethyl(methyl)amino]methylidene]amino]oxy-hydroxy-oxophosphanium

C5H11N3O5P+ — CID 173300431

IUPAC[[amino-[1-carboxyethyl(methyl)amino]methylidene]amino]oxy-hydroxy-oxophosphanium
SMILESCC(C(=O)O)N(C)C(N)=NO[P+](=O)O
InChIInChI=1S/C5H10N3O5P/c1-3(4(9)10)8(2)5(6)7-13-14(11)12/h3H,1-2H3,(H3-,6,7,9,10,11,12)/p+1
InChIKeySULVREQYFLGEMV-UHFFFAOYSA-O
MW224.13 g/mol
LogP-0.71
Rot. Bonds4

About [[amino-[1-carboxyethyl(methyl)amino]methylidene]amino]oxy-hydroxy-oxophosphanium

[[amino-[1-carboxyethyl(methyl)amino]methylidene]amino]oxy-hydroxy-oxophosphanium (PubChem CID 173300431) has the molecular formula C5H11N3O5P+ and a molecular weight of 224.13 g/mol. Its IUPAC name is [[amino-[1-carboxyethyl(methyl)amino]methylidene]amino]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[[amino-[1-carboxyethyl(methyl)amino]methylidene]amino]oxy-hydroxy-oxophosphanium
PubChem CID173300431
Molecular FormulaC5H11N3O5P+
Molecular Weight224.13 g/mol
Exact Mass224.04
IUPAC Name[[amino-[1-carboxyethyl(methyl)amino]methylidene]amino]oxy-hydroxy-oxophosphanium
SMILESCC(C(=O)O)N(C)C(N)=NO[P+](=O)O
InChIInChI=1S/C5H10N3O5P/c1-3(4(9)10)8(2)5(6)7-13-14(11)12/h3H,1-2H3,(H3-,6,7,9,10,11,12)/p+1
InChIKeySULVREQYFLGEMV-UHFFFAOYSA-O
XLogP-0.71
TPSA125.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.13
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[amino-[1-carboxyethyl(methyl)amino]methylidene]amino]oxy-hydroxy-oxophosphanium?
The IUPAC name of [[amino-[1-carboxyethyl(methyl)amino]methylidene]amino]oxy-hydroxy-oxophosphanium (CID 173300431) is [[amino-[1-carboxyethyl(methyl)amino]methylidene]amino]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [[amino-[1-carboxyethyl(methyl)amino]methylidene]amino]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [[amino-[1-carboxyethyl(methyl)amino]methylidene]amino]oxy-hydroxy-oxophosphanium is CC(C(=O)O)N(C)C(N)=NO[P+](=O)O.
What is the InChIKey of [[amino-[1-carboxyethyl(methyl)amino]methylidene]amino]oxy-hydroxy-oxophosphanium?
The InChIKey is SULVREQYFLGEMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H10N3O5P/c1-3(4(9)10)8(2)5(6)7-13-14(11)12/h3H,1-2H3,(H3-,6,7,9,10,11,12)/p+1.
What are the key properties of [[amino-[1-carboxyethyl(methyl)amino]methylidene]amino]oxy-hydroxy-oxophosphanium?
[[amino-[1-carboxyethyl(methyl)amino]methylidene]amino]oxy-hydroxy-oxophosphanium has a molecular weight of 224.13 g/mol, XLogP of -0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[1-carboxyethyl(methyl)amino]methylidene]amino]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 173300431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).