2-(6-amino-3,4-dioxocyclohexa-1,5-dien-1-yl)ethyl-trimethylazanium

C11H17N2O2+ — CID 90677999

IUPAC2-(6-amino-3,4-dioxocyclohexa-1,5-dien-1-yl)ethyl-trimethylazanium
SMILESC[N+](C)(C)CCC1=CC(=O)C(=O)C=C1N
InChIInChI=1S/C11H16N2O2/c1-13(2,3)5-4-8-6-10(14)11(15)7-9(8)12/h6-7H,4-5H2,1-3H3,(H-,12,15)/p+1
InChIKeyRGWHTKGQVULZOQ-UHFFFAOYSA-O
MW209.27 g/mol
LogP0.00
Rot. Bonds3

About 2-(6-amino-3,4-dioxocyclohexa-1,5-dien-1-yl)ethyl-trimethylazanium

2-(6-amino-3,4-dioxocyclohexa-1,5-dien-1-yl)ethyl-trimethylazanium (PubChem CID 90677999) has the molecular formula C11H17N2O2+ and a molecular weight of 209.27 g/mol. Its IUPAC name is 2-(6-amino-3,4-dioxocyclohexa-1,5-dien-1-yl)ethyl-trimethylazanium.

Molecular Properties

Compound Name2-(6-amino-3,4-dioxocyclohexa-1,5-dien-1-yl)ethyl-trimethylazanium
PubChem CID90677999
Molecular FormulaC11H17N2O2+
Molecular Weight209.27 g/mol
Exact Mass209.13
IUPAC Name2-(6-amino-3,4-dioxocyclohexa-1,5-dien-1-yl)ethyl-trimethylazanium
SMILESC[N+](C)(C)CCC1=CC(=O)C(=O)C=C1N
InChIInChI=1S/C11H16N2O2/c1-13(2,3)5-4-8-6-10(14)11(15)7-9(8)12/h6-7H,4-5H2,1-3H3,(H-,12,15)/p+1
InChIKeyRGWHTKGQVULZOQ-UHFFFAOYSA-O
XLogP0.00
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-3,4-dioxocyclohexa-1,5-dien-1-yl)ethyl-trimethylazanium?
The IUPAC name of 2-(6-amino-3,4-dioxocyclohexa-1,5-dien-1-yl)ethyl-trimethylazanium (CID 90677999) is 2-(6-amino-3,4-dioxocyclohexa-1,5-dien-1-yl)ethyl-trimethylazanium.
What is the SMILES notation for 2-(6-amino-3,4-dioxocyclohexa-1,5-dien-1-yl)ethyl-trimethylazanium?
The canonical SMILES for 2-(6-amino-3,4-dioxocyclohexa-1,5-dien-1-yl)ethyl-trimethylazanium is C[N+](C)(C)CCC1=CC(=O)C(=O)C=C1N.
What is the InChIKey of 2-(6-amino-3,4-dioxocyclohexa-1,5-dien-1-yl)ethyl-trimethylazanium?
The InChIKey is RGWHTKGQVULZOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H16N2O2/c1-13(2,3)5-4-8-6-10(14)11(15)7-9(8)12/h6-7H,4-5H2,1-3H3,(H-,12,15)/p+1.
What are the key properties of 2-(6-amino-3,4-dioxocyclohexa-1,5-dien-1-yl)ethyl-trimethylazanium?
2-(6-amino-3,4-dioxocyclohexa-1,5-dien-1-yl)ethyl-trimethylazanium has a molecular weight of 209.27 g/mol, XLogP of 0.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-3,4-dioxocyclohexa-1,5-dien-1-yl)ethyl-trimethylazanium is sourced from PubChem (CID 90677999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).