ethyl 2-[6-[(3,7-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate

C20H20N6O4 — CID 135436209

IUPACethyl 2-[6-[(3,7-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnc2ccc(Nc3c(C)[n+]([O-])c4ccc(C)cc4[n+]3[O-])cc21
InChIInChI=1S/C20H20N6O4/c1-4-30-19(27)11-24-17-10-14(6-7-15(17)22-23-24)21-20-13(3)25(28)16-8-5-12(2)9-18(16)26(20)29/h5-10,21H,4,11H2,1-3H3
InChIKeyWPOUTJXXYMBGBK-UHFFFAOYSA-N
MW408.42 g/mol
LogP1.77
Rot. Bonds5

About ethyl 2-[6-[(3,7-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate

ethyl 2-[6-[(3,7-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate (PubChem CID 135436209) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is ethyl 2-[6-[(3,7-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[(3,7-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate
PubChem CID135436209
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Nameethyl 2-[6-[(3,7-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnc2ccc(Nc3c(C)[n+]([O-])c4ccc(C)cc4[n+]3[O-])cc21
InChIInChI=1S/C20H20N6O4/c1-4-30-19(27)11-24-17-10-14(6-7-15(17)22-23-24)21-20-13(3)25(28)16-8-5-12(2)9-18(16)26(20)29/h5-10,21H,4,11H2,1-3H3
InChIKeyWPOUTJXXYMBGBK-UHFFFAOYSA-N
XLogP1.77
TPSA122.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 ethyl 2-[6-[(3,7-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate?
The IUPAC name of ethyl 2-[6-[(3,7-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate (CID 135436209) is ethyl 2-[6-[(3,7-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[(3,7-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-[(3,7-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate is CCOC(=O)Cn1nnc2ccc(Nc3c(C)[n+]([O-])c4ccc(C)cc4[n+]3[O-])cc21.
What is the InChIKey of ethyl 2-[6-[(3,7-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate?
The InChIKey is WPOUTJXXYMBGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4/c1-4-30-19(27)11-24-17-10-14(6-7-15(17)22-23-24)21-20-13(3)25(28)16-8-5-12(2)9-18(16)26(20)29/h5-10,21H,4,11H2,1-3H3.
What are the key properties of ethyl 2-[6-[(3,7-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate?
ethyl 2-[6-[(3,7-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate has a molecular weight of 408.42 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(3,7-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)amino]benzotriazol-1-yl]acetate is sourced from PubChem (CID 135436209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).