N-(2-diethoxyphosphorylpropan-2-yl)-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide

C13H21N2O5P — CID 135433892

IUPACN-(2-diethoxyphosphorylpropan-2-yl)-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide
SMILESCCOP(=O)(OCC)C(C)(C)/[N+]([O-])=C/c1cc[n+]([O-])cc1
InChIInChI=1S/C13H21N2O5P/c1-5-19-21(18,20-6-2)13(3,4)15(17)11-12-7-9-14(16)10-8-12/h7-11H,5-6H2,1-4H3/b15-11-
InChIKeyNJFJMBQRRCUWFZ-PTNGSMBKSA-N
MW316.29 g/mol
LogP2.25
Rot. Bonds7

About N-(2-diethoxyphosphorylpropan-2-yl)-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide

N-(2-diethoxyphosphorylpropan-2-yl)-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide (PubChem CID 135433892) has the molecular formula C13H21N2O5P and a molecular weight of 316.29 g/mol. Its IUPAC name is N-(2-diethoxyphosphorylpropan-2-yl)-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide.

Molecular Properties

Compound NameN-(2-diethoxyphosphorylpropan-2-yl)-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide
PubChem CID135433892
Molecular FormulaC13H21N2O5P
Molecular Weight316.29 g/mol
Exact Mass316.12
IUPAC NameN-(2-diethoxyphosphorylpropan-2-yl)-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide
SMILESCCOP(=O)(OCC)C(C)(C)/[N+]([O-])=C/c1cc[n+]([O-])cc1
InChIInChI=1S/C13H21N2O5P/c1-5-19-21(18,20-6-2)13(3,4)15(17)11-12-7-9-14(16)10-8-12/h7-11H,5-6H2,1-4H3/b15-11-
InChIKeyNJFJMBQRRCUWFZ-PTNGSMBKSA-N
XLogP2.25
TPSA88.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 N-(2-diethoxyphosphorylpropan-2-yl)-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide?
The IUPAC name of N-(2-diethoxyphosphorylpropan-2-yl)-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide (CID 135433892) is N-(2-diethoxyphosphorylpropan-2-yl)-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide.
What is the SMILES notation for N-(2-diethoxyphosphorylpropan-2-yl)-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide?
The canonical SMILES for N-(2-diethoxyphosphorylpropan-2-yl)-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide is CCOP(=O)(OCC)C(C)(C)/[N+]([O-])=C/c1cc[n+]([O-])cc1.
What is the InChIKey of N-(2-diethoxyphosphorylpropan-2-yl)-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide?
The InChIKey is NJFJMBQRRCUWFZ-PTNGSMBKSA-N. The full InChI is InChI=1S/C13H21N2O5P/c1-5-19-21(18,20-6-2)13(3,4)15(17)11-12-7-9-14(16)10-8-12/h7-11H,5-6H2,1-4H3/b15-11-.
What are the key properties of N-(2-diethoxyphosphorylpropan-2-yl)-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide?
N-(2-diethoxyphosphorylpropan-2-yl)-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide has a molecular weight of 316.29 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-diethoxyphosphorylpropan-2-yl)-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide is sourced from PubChem (CID 135433892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).