6-ethoxy-1,4-dioxido-3-phenylquinoxaline-1,4-diium-2-amine

C16H15N3O3 — CID 135484666

IUPAC6-ethoxy-1,4-dioxido-3-phenylquinoxaline-1,4-diium-2-amine
SMILESCCOc1ccc2c(c1)[n+]([O-])c(-c1ccccc1)c(N)[n+]2[O-]
InChIInChI=1S/C16H15N3O3/c1-2-22-12-8-9-13-14(10-12)18(20)15(16(17)19(13)21)11-6-4-3-5-7-11/h3-10H,2,17H2,1H3
InChIKeyCKJUHUTZEWGZCS-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.75
Rot. Bonds3

About 6-ethoxy-1,4-dioxido-3-phenylquinoxaline-1,4-diium-2-amine

6-ethoxy-1,4-dioxido-3-phenylquinoxaline-1,4-diium-2-amine (PubChem CID 135484666) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 6-ethoxy-1,4-dioxido-3-phenylquinoxaline-1,4-diium-2-amine.

Molecular Properties

Compound Name6-ethoxy-1,4-dioxido-3-phenylquinoxaline-1,4-diium-2-amine
PubChem CID135484666
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name6-ethoxy-1,4-dioxido-3-phenylquinoxaline-1,4-diium-2-amine
SMILESCCOc1ccc2c(c1)[n+]([O-])c(-c1ccccc1)c(N)[n+]2[O-]
InChIInChI=1S/C16H15N3O3/c1-2-22-12-8-9-13-14(10-12)18(20)15(16(17)19(13)21)11-6-4-3-5-7-11/h3-10H,2,17H2,1H3
InChIKeyCKJUHUTZEWGZCS-UHFFFAOYSA-N
XLogP1.75
TPSA89.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-1,4-dioxido-3-phenylquinoxaline-1,4-diium-2-amine?
The IUPAC name of 6-ethoxy-1,4-dioxido-3-phenylquinoxaline-1,4-diium-2-amine (CID 135484666) is 6-ethoxy-1,4-dioxido-3-phenylquinoxaline-1,4-diium-2-amine.
What is the SMILES notation for 6-ethoxy-1,4-dioxido-3-phenylquinoxaline-1,4-diium-2-amine?
The canonical SMILES for 6-ethoxy-1,4-dioxido-3-phenylquinoxaline-1,4-diium-2-amine is CCOc1ccc2c(c1)[n+]([O-])c(-c1ccccc1)c(N)[n+]2[O-].
What is the InChIKey of 6-ethoxy-1,4-dioxido-3-phenylquinoxaline-1,4-diium-2-amine?
The InChIKey is CKJUHUTZEWGZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-2-22-12-8-9-13-14(10-12)18(20)15(16(17)19(13)21)11-6-4-3-5-7-11/h3-10H,2,17H2,1H3.
What are the key properties of 6-ethoxy-1,4-dioxido-3-phenylquinoxaline-1,4-diium-2-amine?
6-ethoxy-1,4-dioxido-3-phenylquinoxaline-1,4-diium-2-amine has a molecular weight of 297.31 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-1,4-dioxido-3-phenylquinoxaline-1,4-diium-2-amine is sourced from PubChem (CID 135484666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).