7-bromo-4-butyl-6-imidazol-1-yl-1H-quinoxaline-2,3-dione sulfate

C15H15BrN4O6S-2 — CID 23295788

IUPAC7-bromo-4-butyl-6-imidazol-1-yl-1H-quinoxaline-2,3-dione sulfate
SMILESCCCCn1c(=O)c(=O)[nH]c2cc(Br)c(-n3ccnc3)cc21.O=S(=O)([O-])[O-]
InChIInChI=1S/C15H15BrN4O2.H2O4S/c1-2-3-5-20-13-8-12(19-6-4-17-9-19)10(16)7-11(13)18-14(21)15(20)22;1-5(2,3)4/h4,6-9H,2-3,5H2,1H3,(H,18,21);(H2,1,2,3,4)/p-2
InChIKeyYKYUCMAEHJNZOJ-UHFFFAOYSA-L
MW459.28 g/mol
LogP1.10
Rot. Bonds4

About 7-bromo-4-butyl-6-imidazol-1-yl-1H-quinoxaline-2,3-dione sulfate

7-bromo-4-butyl-6-imidazol-1-yl-1H-quinoxaline-2,3-dione sulfate (PubChem CID 23295788) has the molecular formula C15H15BrN4O6S-2 and a molecular weight of 459.28 g/mol. Its IUPAC name is 7-bromo-4-butyl-6-imidazol-1-yl-1H-quinoxaline-2,3-dione sulfate.

Molecular Properties

Compound Name7-bromo-4-butyl-6-imidazol-1-yl-1H-quinoxaline-2,3-dione sulfate
PubChem CID23295788
Molecular FormulaC15H15BrN4O6S-2
Molecular Weight459.28 g/mol
Exact Mass457.99
IUPAC Name7-bromo-4-butyl-6-imidazol-1-yl-1H-quinoxaline-2,3-dione sulfate
SMILESCCCCn1c(=O)c(=O)[nH]c2cc(Br)c(-n3ccnc3)cc21.O=S(=O)([O-])[O-]
InChIInChI=1S/C15H15BrN4O2.H2O4S/c1-2-3-5-20-13-8-12(19-6-4-17-9-19)10(16)7-11(13)18-14(21)15(20)22;1-5(2,3)4/h4,6-9H,2-3,5H2,1H3,(H,18,21);(H2,1,2,3,4)/p-2
InChIKeyYKYUCMAEHJNZOJ-UHFFFAOYSA-L
XLogP1.10
TPSA152.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.28
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze 7-bromo-4-butyl-6-imidazol-1-yl-1H-quinoxaline-2,3-dione sulfate with MolForge

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Launch Full Analysis

Related Compounds

1-butyl-7-imidazol-1-yl-2,3-dioxo-4H-quinoxaline-6-carbonitrile;sulfuric acid
CID 70298753
6-imidazol-1-yl-7-nitro-4-pentyl-1H-quinoxaline-2,3-dione;sulfuric acid
CID 70299055
sodium;hydride;4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butylsulfamic acid
CID 173295954
ethyl 4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butanoate
CID 170341283
6-imidazol-1-yl-4-(3-methylbutyl)-7-nitro-1H-quinoxaline-2,3-dione
CID 10641103
5-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)-2,2-dimethylpentanoic acid
CID 18695393
sodium N-[4-(7-imidazol-1-yl-2,3-dioxo-4H-quinoxalin-1-yl)butyl]sulfamate
CID 23689962
ethyl 2-(7-imidazol-1-yl-6-methylsulfonyl-2,3-dioxo-4H-quinoxalin-1-yl)acetate
CID 18695425
2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl acetate;hydrate
CID 19101568
2-(6-imidazol-1-yl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethylphosphonic acid
CID 67558950
4-bromo-5-imidazol-1-yl-2-pentylpyridazin-3-one
CID 69187857
N-[2,2-dimethyl-3-[methyl(prop-2-ynyl)amino]oxypropyl]-4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butanamide
CID 170597206

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-butyl-6-imidazol-1-yl-1H-quinoxaline-2,3-dione sulfate?
The IUPAC name of 7-bromo-4-butyl-6-imidazol-1-yl-1H-quinoxaline-2,3-dione sulfate (CID 23295788) is 7-bromo-4-butyl-6-imidazol-1-yl-1H-quinoxaline-2,3-dione sulfate.
What is the SMILES notation for 7-bromo-4-butyl-6-imidazol-1-yl-1H-quinoxaline-2,3-dione sulfate?
The canonical SMILES for 7-bromo-4-butyl-6-imidazol-1-yl-1H-quinoxaline-2,3-dione sulfate is CCCCn1c(=O)c(=O)[nH]c2cc(Br)c(-n3ccnc3)cc21.O=S(=O)([O-])[O-].
What is the InChIKey of 7-bromo-4-butyl-6-imidazol-1-yl-1H-quinoxaline-2,3-dione sulfate?
The InChIKey is YKYUCMAEHJNZOJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H15BrN4O2.H2O4S/c1-2-3-5-20-13-8-12(19-6-4-17-9-19)10(16)7-11(13)18-14(21)15(20)22;1-5(2,3)4/h4,6-9H,2-3,5H2,1H3,(H,18,21);(H2,1,2,3,4)/p-2.
What are the key properties of 7-bromo-4-butyl-6-imidazol-1-yl-1H-quinoxaline-2,3-dione sulfate?
7-bromo-4-butyl-6-imidazol-1-yl-1H-quinoxaline-2,3-dione sulfate has a molecular weight of 459.28 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-butyl-6-imidazol-1-yl-1H-quinoxaline-2,3-dione sulfate is sourced from PubChem (CID 23295788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).