bis[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethyl]azanium

C16H16NO6+ — CID 167335076

IUPACbis[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethyl]azanium
SMILESO=C1C=CC(=O)C(OCC[NH2+]CCOC2=CC(=O)C=CC2=O)=C1
InChIInChI=1S/C16H15NO6/c18-11-1-3-13(20)15(9-11)22-7-5-17-6-8-23-16-10-12(19)2-4-14(16)21/h1-4,9-10,17H,5-8H2/p+1
InChIKeyWWKXDRMHWPIZLW-UHFFFAOYSA-O
MW318.31 g/mol
LogP-1.23
Rot. Bonds8

About bis[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethyl]azanium

bis[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethyl]azanium (PubChem CID 167335076) has the molecular formula C16H16NO6+ and a molecular weight of 318.31 g/mol. Its IUPAC name is bis[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethyl]azanium.

Molecular Properties

Compound Namebis[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethyl]azanium
PubChem CID167335076
Molecular FormulaC16H16NO6+
Molecular Weight318.31 g/mol
Exact Mass318.10
IUPAC Namebis[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethyl]azanium
SMILESO=C1C=CC(=O)C(OCC[NH2+]CCOC2=CC(=O)C=CC2=O)=C1
InChIInChI=1S/C16H15NO6/c18-11-1-3-13(20)15(9-11)22-7-5-17-6-8-23-16-10-12(19)2-4-14(16)21/h1-4,9-10,17H,5-8H2/p+1
InChIKeyWWKXDRMHWPIZLW-UHFFFAOYSA-O
XLogP-1.23
TPSA103.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze bis[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Aminomethyl)-5-(2-morpholin-4-ylethoxy)pyran-4-one
CID 82064054
N-(2-methoxyethyl)-2-(2-methyl-4-oxopyran-3-yl)oxyacetamide
CID 82064562
N-butyl-2-(2-methyl-4-oxopyran-3-yl)oxyacetamide
CID 82064564
2-(2-methyl-4-oxopyran-3-yl)oxy-N-(2-methylpropyl)acetamide
CID 82064566
N-butan-2-yl-2-(2-methyl-4-oxopyran-3-yl)oxyacetamide
CID 82064568
N-methyl-2-(2-methyl-4-oxopyran-3-yl)oxyacetamide
CID 82064659
2-(2-methyl-4-oxopyran-3-yl)oxy-N-propylacetamide
CID 82064661
3-hydroxy-N-[2-[2-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]ethoxy]ethyl]-4-oxopyran-2-carboxamide
CID 102479289
3-Methoxy-2-(methylaminomethyl)pyran-4-one
CID 112712057
2-[2-[2-(3,6-Dioxocyclohexa-1,4-dien-1-yl)oxyethylamino]ethoxy]cyclohexa-2,5-diene-1,4-dione
CID 167335077
2-(2-ethyl-4-oxopyran-3-yl)oxy-N-methylacetamide
CID 167941602

Frequently Asked Questions

What is the IUPAC name of bis[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethyl]azanium?
The IUPAC name of bis[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethyl]azanium (CID 167335076) is bis[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethyl]azanium.
What is the SMILES notation for bis[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethyl]azanium?
The canonical SMILES for bis[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethyl]azanium is O=C1C=CC(=O)C(OCC[NH2+]CCOC2=CC(=O)C=CC2=O)=C1.
What is the InChIKey of bis[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethyl]azanium?
The InChIKey is WWKXDRMHWPIZLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15NO6/c18-11-1-3-13(20)15(9-11)22-7-5-17-6-8-23-16-10-12(19)2-4-14(16)21/h1-4,9-10,17H,5-8H2/p+1.
What are the key properties of bis[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethyl]azanium?
bis[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethyl]azanium has a molecular weight of 318.31 g/mol, XLogP of -1.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethyl]azanium is sourced from PubChem (CID 167335076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).