sodium ethyl N-acetyl-2-di(propan-2-yloxy)phosphorylethanimidate

C12H23NNaO5P — CID 11472510

IUPACsodium ethyl N-acetyl-2-di(propan-2-yloxy)phosphorylethanimidate
SMILESCCO/C([CH-]P(=O)(OC(C)C)OC(C)C)=N\C(C)=O.[Na+]
InChIInChI=1S/C12H23NO5P.Na/c1-7-16-12(13-11(6)14)8-19(15,17-9(2)3)18-10(4)5;/h8-10H,7H2,1-6H3;/q-1;+1/b13-12-;
InChIKeyQKRACDIGHCZETF-USGGBSEESA-N
MW315.28 g/mol
LogP0.18
Rot. Bonds7

About sodium ethyl N-acetyl-2-di(propan-2-yloxy)phosphorylethanimidate

sodium ethyl N-acetyl-2-di(propan-2-yloxy)phosphorylethanimidate (PubChem CID 11472510) has the molecular formula C12H23NNaO5P and a molecular weight of 315.28 g/mol. Its IUPAC name is sodium ethyl N-acetyl-2-di(propan-2-yloxy)phosphorylethanimidate.

Molecular Properties

Compound Namesodium ethyl N-acetyl-2-di(propan-2-yloxy)phosphorylethanimidate
PubChem CID11472510
Molecular FormulaC12H23NNaO5P
Molecular Weight315.28 g/mol
Exact Mass315.12
IUPAC Namesodium ethyl N-acetyl-2-di(propan-2-yloxy)phosphorylethanimidate
SMILESCCO/C([CH-]P(=O)(OC(C)C)OC(C)C)=N\C(C)=O.[Na+]
InChIInChI=1S/C12H23NO5P.Na/c1-7-16-12(13-11(6)14)8-19(15,17-9(2)3)18-10(4)5;/h8-10H,7H2,1-6H3;/q-1;+1/b13-12-;
InChIKeyQKRACDIGHCZETF-USGGBSEESA-N
XLogP0.18
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium ethyl N-acetyl-2-di(propan-2-yloxy)phosphorylethanimidate?
The IUPAC name of sodium ethyl N-acetyl-2-di(propan-2-yloxy)phosphorylethanimidate (CID 11472510) is sodium ethyl N-acetyl-2-di(propan-2-yloxy)phosphorylethanimidate.
What is the SMILES notation for sodium ethyl N-acetyl-2-di(propan-2-yloxy)phosphorylethanimidate?
The canonical SMILES for sodium ethyl N-acetyl-2-di(propan-2-yloxy)phosphorylethanimidate is CCO/C([CH-]P(=O)(OC(C)C)OC(C)C)=N\C(C)=O.[Na+].
What is the InChIKey of sodium ethyl N-acetyl-2-di(propan-2-yloxy)phosphorylethanimidate?
The InChIKey is QKRACDIGHCZETF-USGGBSEESA-N. The full InChI is InChI=1S/C12H23NO5P.Na/c1-7-16-12(13-11(6)14)8-19(15,17-9(2)3)18-10(4)5;/h8-10H,7H2,1-6H3;/q-1;+1/b13-12-;.
What are the key properties of sodium ethyl N-acetyl-2-di(propan-2-yloxy)phosphorylethanimidate?
sodium ethyl N-acetyl-2-di(propan-2-yloxy)phosphorylethanimidate has a molecular weight of 315.28 g/mol, XLogP of 0.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium ethyl N-acetyl-2-di(propan-2-yloxy)phosphorylethanimidate is sourced from PubChem (CID 11472510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).