barium(2+);carbamoyl(ethoxy)phosphinate;carbamoyl(ethoxy)phosphinic acid

C12H30BaN4O16P4 — CID 172741294

IUPACbarium(2+);carbamoyl(ethoxy)phosphinate;carbamoyl(ethoxy)phosphinic acid
SMILESCCOP(=O)(O)C(N)=O.CCOP(=O)(O)C(N)=O.CCOP(=O)([O-])C(N)=O.CCOP(=O)([O-])C(N)=O.[Ba+2]
InChIInChI=1S/4C3H8NO4P.Ba/c4*1-2-8-9(6,7)3(4)5;/h4*2H2,1H3,(H2,4,5)(H,6,7);/q;;;;+2/p-2
InChIKeyJDEJPGCWPISUIL-UHFFFAOYSA-L
MW747.61 g/mol
LogP-0.50
Rot. Bonds12

About barium(2+);carbamoyl(ethoxy)phosphinate;carbamoyl(ethoxy)phosphinic acid

barium(2+);carbamoyl(ethoxy)phosphinate;carbamoyl(ethoxy)phosphinic acid (PubChem CID 172741294) has the molecular formula C12H30BaN4O16P4 and a molecular weight of 747.61 g/mol. Its IUPAC name is barium(2+);carbamoyl(ethoxy)phosphinate;carbamoyl(ethoxy)phosphinic acid.

Molecular Properties

Compound Namebarium(2+);carbamoyl(ethoxy)phosphinate;carbamoyl(ethoxy)phosphinic acid
PubChem CID172741294
Molecular FormulaC12H30BaN4O16P4
Molecular Weight747.61 g/mol
Exact Mass747.97
IUPAC Namebarium(2+);carbamoyl(ethoxy)phosphinate;carbamoyl(ethoxy)phosphinic acid
SMILESCCOP(=O)(O)C(N)=O.CCOP(=O)(O)C(N)=O.CCOP(=O)([O-])C(N)=O.CCOP(=O)([O-])C(N)=O.[Ba+2]
InChIInChI=1S/4C3H8NO4P.Ba/c4*1-2-8-9(6,7)3(4)5;/h4*2H2,1H3,(H2,4,5)(H,6,7);/q;;;;+2/p-2
InChIKeyJDEJPGCWPISUIL-UHFFFAOYSA-L
XLogP-0.50
TPSA364.14 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.61
LogP ≤ 5-0.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

azane;carbamoyl(ethoxy)phosphinic acid
CID 12877611
carbamoyl(ethoxy)phosphinic acid;N,N-diethylethanamine
CID 173456241
[ethoxy(methyl)phosphoryl]formamide
CID 174260075
alumane;tris(ethyl dihydrogen phosphate)
CID 173189565
barium(2+);ethyl phosphate
CID 12691393
alumane;ethyl dihydrogen phosphate
CID 173113989
azane;bis(ethyl dihydrogen phosphate)
CID 174611775
CID 87495286
CID 87495286
ethoxy-[1-[ethoxy(hydroxy)phosphoryl]ethenyl]phosphinic acid
CID 101374265
potassium;tris(ethyl dihydrogen phosphate);hydride
CID 173395794
aluminum;triethyl phosphate;phosphate
CID 174993171
azane;butoxy(carbamoyl)phosphinic acid;ethyl dibutoxyphosphorylformate
CID 173456268

Frequently Asked Questions

What is the IUPAC name of barium(2+);carbamoyl(ethoxy)phosphinate;carbamoyl(ethoxy)phosphinic acid?
The IUPAC name of barium(2+);carbamoyl(ethoxy)phosphinate;carbamoyl(ethoxy)phosphinic acid (CID 172741294) is barium(2+);carbamoyl(ethoxy)phosphinate;carbamoyl(ethoxy)phosphinic acid.
What is the SMILES notation for barium(2+);carbamoyl(ethoxy)phosphinate;carbamoyl(ethoxy)phosphinic acid?
The canonical SMILES for barium(2+);carbamoyl(ethoxy)phosphinate;carbamoyl(ethoxy)phosphinic acid is CCOP(=O)(O)C(N)=O.CCOP(=O)(O)C(N)=O.CCOP(=O)([O-])C(N)=O.CCOP(=O)([O-])C(N)=O.[Ba+2].
What is the InChIKey of barium(2+);carbamoyl(ethoxy)phosphinate;carbamoyl(ethoxy)phosphinic acid?
The InChIKey is JDEJPGCWPISUIL-UHFFFAOYSA-L. The full InChI is InChI=1S/4C3H8NO4P.Ba/c4*1-2-8-9(6,7)3(4)5;/h4*2H2,1H3,(H2,4,5)(H,6,7);/q;;;;+2/p-2.
What are the key properties of barium(2+);carbamoyl(ethoxy)phosphinate;carbamoyl(ethoxy)phosphinic acid?
barium(2+);carbamoyl(ethoxy)phosphinate;carbamoyl(ethoxy)phosphinic acid has a molecular weight of 747.61 g/mol, XLogP of -0.50, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);carbamoyl(ethoxy)phosphinate;carbamoyl(ethoxy)phosphinic acid is sourced from PubChem (CID 172741294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).