(E)-[1-ethoxy-4-(1-hydroxy-5,6-dimethyl-3-oxo-3a,4,7,7a-tetrahydro-1H-isoindol-2-yl)-1,3-dioxobutan-2-ylidene]-iminoazanium

C16H22N3O5+ — CID 20831965

IUPAC(E)-[1-ethoxy-4-(1-hydroxy-5,6-dimethyl-3-oxo-3a,4,7,7a-tetrahydro-1H-isoindol-2-yl)-1,3-dioxobutan-2-ylidene]-iminoazanium
SMILESCCOC(=O)C(=[N+]=N)C(=O)CN1C(=O)C2CC(C)=C(C)CC2C1O
InChIInChI=1S/C16H22N3O5/c1-4-24-16(23)13(18-17)12(20)7-19-14(21)10-5-8(2)9(3)6-11(10)15(19)22/h10-11,14,17,21H,4-7H2,1-3H3/q+1
InChIKeyGANDNJYYVGRUGG-UHFFFAOYSA-N
MW336.37 g/mol
LogP0.32
Rot. Bonds5

About (E)-[1-ethoxy-4-(1-hydroxy-5,6-dimethyl-3-oxo-3a,4,7,7a-tetrahydro-1H-isoindol-2-yl)-1,3-dioxobutan-2-ylidene]-iminoazanium

(E)-[1-ethoxy-4-(1-hydroxy-5,6-dimethyl-3-oxo-3a,4,7,7a-tetrahydro-1H-isoindol-2-yl)-1,3-dioxobutan-2-ylidene]-iminoazanium (PubChem CID 20831965) has the molecular formula C16H22N3O5+ and a molecular weight of 336.37 g/mol. Its IUPAC name is (E)-[1-ethoxy-4-(1-hydroxy-5,6-dimethyl-3-oxo-3a,4,7,7a-tetrahydro-1H-isoindol-2-yl)-1,3-dioxobutan-2-ylidene]-iminoazanium.

Molecular Properties

Compound Name(E)-[1-ethoxy-4-(1-hydroxy-5,6-dimethyl-3-oxo-3a,4,7,7a-tetrahydro-1H-isoindol-2-yl)-1,3-dioxobutan-2-ylidene]-iminoazanium
PubChem CID20831965
Molecular FormulaC16H22N3O5+
Molecular Weight336.37 g/mol
Exact Mass336.16
IUPAC Name(E)-[1-ethoxy-4-(1-hydroxy-5,6-dimethyl-3-oxo-3a,4,7,7a-tetrahydro-1H-isoindol-2-yl)-1,3-dioxobutan-2-ylidene]-iminoazanium
SMILESCCOC(=O)C(=[N+]=N)C(=O)CN1C(=O)C2CC(C)=C(C)CC2C1O
InChIInChI=1S/C16H22N3O5/c1-4-24-16(23)13(18-17)12(20)7-19-14(21)10-5-8(2)9(3)6-11(10)15(19)22/h10-11,14,17,21H,4-7H2,1-3H3/q+1
InChIKeyGANDNJYYVGRUGG-UHFFFAOYSA-N
XLogP0.32
TPSA121.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-[1-ethoxy-4-(1-hydroxy-5,6-dimethyl-3-oxo-3a,4,7,7a-tetrahydro-1H-isoindol-2-yl)-1,3-dioxobutan-2-ylidene]-iminoazanium?
The IUPAC name of (E)-[1-ethoxy-4-(1-hydroxy-5,6-dimethyl-3-oxo-3a,4,7,7a-tetrahydro-1H-isoindol-2-yl)-1,3-dioxobutan-2-ylidene]-iminoazanium (CID 20831965) is (E)-[1-ethoxy-4-(1-hydroxy-5,6-dimethyl-3-oxo-3a,4,7,7a-tetrahydro-1H-isoindol-2-yl)-1,3-dioxobutan-2-ylidene]-iminoazanium.
What is the SMILES notation for (E)-[1-ethoxy-4-(1-hydroxy-5,6-dimethyl-3-oxo-3a,4,7,7a-tetrahydro-1H-isoindol-2-yl)-1,3-dioxobutan-2-ylidene]-iminoazanium?
The canonical SMILES for (E)-[1-ethoxy-4-(1-hydroxy-5,6-dimethyl-3-oxo-3a,4,7,7a-tetrahydro-1H-isoindol-2-yl)-1,3-dioxobutan-2-ylidene]-iminoazanium is CCOC(=O)C(=[N+]=N)C(=O)CN1C(=O)C2CC(C)=C(C)CC2C1O.
What is the InChIKey of (E)-[1-ethoxy-4-(1-hydroxy-5,6-dimethyl-3-oxo-3a,4,7,7a-tetrahydro-1H-isoindol-2-yl)-1,3-dioxobutan-2-ylidene]-iminoazanium?
The InChIKey is GANDNJYYVGRUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N3O5/c1-4-24-16(23)13(18-17)12(20)7-19-14(21)10-5-8(2)9(3)6-11(10)15(19)22/h10-11,14,17,21H,4-7H2,1-3H3/q+1.
What are the key properties of (E)-[1-ethoxy-4-(1-hydroxy-5,6-dimethyl-3-oxo-3a,4,7,7a-tetrahydro-1H-isoindol-2-yl)-1,3-dioxobutan-2-ylidene]-iminoazanium?
(E)-[1-ethoxy-4-(1-hydroxy-5,6-dimethyl-3-oxo-3a,4,7,7a-tetrahydro-1H-isoindol-2-yl)-1,3-dioxobutan-2-ylidene]-iminoazanium has a molecular weight of 336.37 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[1-ethoxy-4-(1-hydroxy-5,6-dimethyl-3-oxo-3a,4,7,7a-tetrahydro-1H-isoindol-2-yl)-1,3-dioxobutan-2-ylidene]-iminoazanium is sourced from PubChem (CID 20831965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).