diaminomethylidene-methyl-(2-oxo-2-phosphonooxyethyl)azanium

C4H11N3O5P+ — CID 7566978

IUPACdiaminomethylidene-methyl-(2-oxo-2-phosphonooxyethyl)azanium
SMILESC[N+](CC(=O)OP(=O)(O)O)=C(N)N
InChIInChI=1S/C4H10N3O5P/c1-7(4(5)6)2-3(8)12-13(9,10)11/h2H2,1H3,(H5,5,6,9,10,11)/p+1
InChIKeyVYRVAUCWBAFDFP-UHFFFAOYSA-O
MW212.12 g/mol
LogP-2.46
Rot. Bonds3

About diaminomethylidene-methyl-(2-oxo-2-phosphonooxyethyl)azanium

diaminomethylidene-methyl-(2-oxo-2-phosphonooxyethyl)azanium (PubChem CID 7566978) has the molecular formula C4H11N3O5P+ and a molecular weight of 212.12 g/mol. Its IUPAC name is diaminomethylidene-methyl-(2-oxo-2-phosphonooxyethyl)azanium.

Molecular Properties

Compound Namediaminomethylidene-methyl-(2-oxo-2-phosphonooxyethyl)azanium
PubChem CID7566978
Molecular FormulaC4H11N3O5P+
Molecular Weight212.12 g/mol
Exact Mass212.04
IUPAC Namediaminomethylidene-methyl-(2-oxo-2-phosphonooxyethyl)azanium
SMILESC[N+](CC(=O)OP(=O)(O)O)=C(N)N
InChIInChI=1S/C4H10N3O5P/c1-7(4(5)6)2-3(8)12-13(9,10)11/h2H2,1H3,(H5,5,6,9,10,11)/p+1
InChIKeyVYRVAUCWBAFDFP-UHFFFAOYSA-O
XLogP-2.46
TPSA138.88 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.12
LogP ≤ 5-2.46
H-Bond Donors ≤ 54
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-methyl-(2-oxo-2-phosphonooxyethyl)azanium?
The IUPAC name of diaminomethylidene-methyl-(2-oxo-2-phosphonooxyethyl)azanium (CID 7566978) is diaminomethylidene-methyl-(2-oxo-2-phosphonooxyethyl)azanium.
What is the SMILES notation for diaminomethylidene-methyl-(2-oxo-2-phosphonooxyethyl)azanium?
The canonical SMILES for diaminomethylidene-methyl-(2-oxo-2-phosphonooxyethyl)azanium is C[N+](CC(=O)OP(=O)(O)O)=C(N)N.
What is the InChIKey of diaminomethylidene-methyl-(2-oxo-2-phosphonooxyethyl)azanium?
The InChIKey is VYRVAUCWBAFDFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H10N3O5P/c1-7(4(5)6)2-3(8)12-13(9,10)11/h2H2,1H3,(H5,5,6,9,10,11)/p+1.
What are the key properties of diaminomethylidene-methyl-(2-oxo-2-phosphonooxyethyl)azanium?
diaminomethylidene-methyl-(2-oxo-2-phosphonooxyethyl)azanium has a molecular weight of 212.12 g/mol, XLogP of -2.46, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-methyl-(2-oxo-2-phosphonooxyethyl)azanium is sourced from PubChem (CID 7566978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).