aluminum;[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]-[2-[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]azaniumylphenyl]azanium;ethyloxidanium

C22H33AlN2O7+6 — CID 54733033

IUPACaluminum;[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]-[2-[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]azaniumylphenyl]azanium;ethyloxidanium
SMILESCCOC(=O)C(/C=[NH+]/c1ccccc1/[NH+]=C/C(C(=O)OCC)=C(/C)O)=C(\C)O.CC[OH2+].[Al+3]
InChIInChI=1S/C20H24N2O6.C2H6O.Al/c1-5-27-19(25)15(13(3)23)11-21-17-9-7-8-10-18(17)22-12-16(14(4)24)20(26)28-6-2;1-2-3;/h7-12,23-24H,5-6H2,1-4H3;3H,2H2,1H3;/q;;+3/p+3/b15-13+,16-14+,21-11+,22-12+;;
InChIKeyAVOLPYRJBGICIY-ZTTJKFNSSA-Q
MW464.50 g/mol
LogP-0.61
Rot. Bonds8

About aluminum;[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]-[2-[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]azaniumylphenyl]azanium;ethyloxidanium

aluminum;[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]-[2-[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]azaniumylphenyl]azanium;ethyloxidanium (PubChem CID 54733033) has the molecular formula C22H33AlN2O7+6 and a molecular weight of 464.50 g/mol. Its IUPAC name is aluminum;[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]-[2-[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]azaniumylphenyl]azanium;ethyloxidanium.

Molecular Properties

Compound Namealuminum;[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]-[2-[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]azaniumylphenyl]azanium;ethyloxidanium
PubChem CID54733033
Molecular FormulaC22H33AlN2O7+6
Molecular Weight464.50 g/mol
Exact Mass464.21
IUPAC Namealuminum;[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]-[2-[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]azaniumylphenyl]azanium;ethyloxidanium
SMILESCCOC(=O)C(/C=[NH+]/c1ccccc1/[NH+]=C/C(C(=O)OCC)=C(/C)O)=C(\C)O.CC[OH2+].[Al+3]
InChIInChI=1S/C20H24N2O6.C2H6O.Al/c1-5-27-19(25)15(13(3)23)11-21-17-9-7-8-10-18(17)22-12-16(14(4)24)20(26)28-6-2;1-2-3;/h7-12,23-24H,5-6H2,1-4H3;3H,2H2,1H3;/q;;+3/p+3/b15-13+,16-14+,21-11+,22-12+;;
InChIKeyAVOLPYRJBGICIY-ZTTJKFNSSA-Q
XLogP-0.61
TPSA143.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
ethyl (Z)-2-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-3-hydroxybut-2-enoate
CID 177422975
ethyl (E,2E)-2-(1-hydroxyethylidene)-5-(2-phenylethylimino)pent-3-enoate
CID 135580735
ethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate
CID 137153411
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
ethyl (Z)-3-hydroxy-2-(N-phenylanilino)but-2-enoate
CID 54687376
diethyl (E,4Z)-4-(1-phenylethylidene)pent-2-enedioate
CID 164511312
diethyl (E,4E)-4-(1-hydroxyethylidene)-3-phenylpent-2-enedioate
CID 101444600
ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 3863165
ethyl 2-[methyl(phenyl)hydrazinylidene]propanoate
CID 72730658
ethyl (2Z,4E)-2-(acetyliminomethyl)-3-hydroxy-5-phenylpenta-2,4-dienoate
CID 135553583
ethyl 2-oxo-2-phenylacetate
CID 15349

Frequently Asked Questions

What is the IUPAC name of aluminum;[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]-[2-[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]azaniumylphenyl]azanium;ethyloxidanium?
The IUPAC name of aluminum;[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]-[2-[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]azaniumylphenyl]azanium;ethyloxidanium (CID 54733033) is aluminum;[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]-[2-[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]azaniumylphenyl]azanium;ethyloxidanium.
What is the SMILES notation for aluminum;[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]-[2-[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]azaniumylphenyl]azanium;ethyloxidanium?
The canonical SMILES for aluminum;[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]-[2-[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]azaniumylphenyl]azanium;ethyloxidanium is CCOC(=O)C(/C=[NH+]/c1ccccc1/[NH+]=C/C(C(=O)OCC)=C(/C)O)=C(\C)O.CC[OH2+].[Al+3].
What is the InChIKey of aluminum;[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]-[2-[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]azaniumylphenyl]azanium;ethyloxidanium?
The InChIKey is AVOLPYRJBGICIY-ZTTJKFNSSA-Q. The full InChI is InChI=1S/C20H24N2O6.C2H6O.Al/c1-5-27-19(25)15(13(3)23)11-21-17-9-7-8-10-18(17)22-12-16(14(4)24)20(26)28-6-2;1-2-3;/h7-12,23-24H,5-6H2,1-4H3;3H,2H2,1H3;/q;;+3/p+3/b15-13+,16-14+,21-11+,22-12+;;.
What are the key properties of aluminum;[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]-[2-[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]azaniumylphenyl]azanium;ethyloxidanium?
aluminum;[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]-[2-[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]azaniumylphenyl]azanium;ethyloxidanium has a molecular weight of 464.50 g/mol, XLogP of -0.61, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]-[2-[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]azaniumylphenyl]azanium;ethyloxidanium is sourced from PubChem (CID 54733033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).