diethyl-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]azanium

C24H36NO7+ — CID 162773274

IUPACdiethyl-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OCC[N+](CC)(CC)CC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C24H36NO7/c1-7-25(8-2,13-14-32-23(28)18(3)4)17-21(26)31-16-15-30-20-11-9-19(10-12-20)22(27)24(5,6)29/h9-12,29H,3,7-8,13-17H2,1-2,4-6H3/q+1
InChIKeyFMJVRGYASFTFNV-UHFFFAOYSA-N
MW450.55 g/mol
LogP2.54
Rot. Bonds14

About diethyl-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]azanium

diethyl-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]azanium (PubChem CID 162773274) has the molecular formula C24H36NO7+ and a molecular weight of 450.55 g/mol. Its IUPAC name is diethyl-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
PubChem CID162773274
Molecular FormulaC24H36NO7+
Molecular Weight450.55 g/mol
Exact Mass450.25
IUPAC Namediethyl-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OCC[N+](CC)(CC)CC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C24H36NO7/c1-7-25(8-2,13-14-32-23(28)18(3)4)17-21(26)31-16-15-30-20-11-9-19(10-12-20)22(27)24(5,6)29/h9-12,29H,3,7-8,13-17H2,1-2,4-6H3/q+1
InChIKeyFMJVRGYASFTFNV-UHFFFAOYSA-N
XLogP2.54
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze diethyl-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]azanium with MolForge

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Related Compounds

2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate
CID 59265217
ethyl-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-dimethylazanium
CID 118135437
4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-methyl-4-oxobut-2-enoic acid
CID 76585998
2-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-2-methylpropan-1-one
CID 20659085
2-[4-[4-(2-propanoyloxyethoxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 163508715
tris[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] benzene-1,3,5-tricarboxylate
CID 135308581
1-[4-(2-ethoxyethoxy)phenyl]-2-hydroxy-2-methylpropan-1-one
CID 67978987
2-[4-(2-hydroxy-2-phenylacetyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 153322915
2-hydroxy-1-[4-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyldisulfanyl]ethoxy]phenyl]-2-methylpropan-1-one
CID 162507967
3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate
CID 23544685
2-[2-[2-[2-[4-[2-[4-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 101011934
ethane;2-hydroxy-2-methyl-1-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]phenyl]propan-1-one
CID 144680496

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The IUPAC name of diethyl-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]azanium (CID 162773274) is diethyl-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]azanium.
What is the SMILES notation for diethyl-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The canonical SMILES for diethyl-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]azanium is C=C(C)C(=O)OCC[N+](CC)(CC)CC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1.
What is the InChIKey of diethyl-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The InChIKey is FMJVRGYASFTFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36NO7/c1-7-25(8-2,13-14-32-23(28)18(3)4)17-21(26)31-16-15-30-20-11-9-19(10-12-20)22(27)24(5,6)29/h9-12,29H,3,7-8,13-17H2,1-2,4-6H3/q+1.
What are the key properties of diethyl-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
diethyl-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]azanium has a molecular weight of 450.55 g/mol, XLogP of 2.54, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethyl]azanium is sourced from PubChem (CID 162773274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).