[3-[3-(3-methylbutyl)imidazol-3-ium-1-yl]quinoxalin-2-yl]-(4-methylphenyl)sulfonylazanide

C23H25N5O2S — CID 1420272

IUPAC[3-[3-(3-methylbutyl)imidazol-3-ium-1-yl]quinoxalin-2-yl]-(4-methylphenyl)sulfonylazanide
SMILESCc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2-n2cc[n+](CCC(C)C)c2)cc1
InChIInChI=1S/C23H25N5O2S/c1-17(2)12-13-27-14-15-28(16-27)23-22(24-20-6-4-5-7-21(20)25-23)26-31(29,30)19-10-8-18(3)9-11-19/h4-11,14-17H,12-13H2,1-3H3
InChIKeyPPTRFFFOCKTEGG-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.46
Rot. Bonds7

About [3-[3-(3-methylbutyl)imidazol-3-ium-1-yl]quinoxalin-2-yl]-(4-methylphenyl)sulfonylazanide

[3-[3-(3-methylbutyl)imidazol-3-ium-1-yl]quinoxalin-2-yl]-(4-methylphenyl)sulfonylazanide (PubChem CID 1420272) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is [3-[3-(3-methylbutyl)imidazol-3-ium-1-yl]quinoxalin-2-yl]-(4-methylphenyl)sulfonylazanide.

Molecular Properties

Compound Name[3-[3-(3-methylbutyl)imidazol-3-ium-1-yl]quinoxalin-2-yl]-(4-methylphenyl)sulfonylazanide
PubChem CID1420272
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name[3-[3-(3-methylbutyl)imidazol-3-ium-1-yl]quinoxalin-2-yl]-(4-methylphenyl)sulfonylazanide
SMILESCc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2-n2cc[n+](CCC(C)C)c2)cc1
InChIInChI=1S/C23H25N5O2S/c1-17(2)12-13-27-14-15-28(16-27)23-22(24-20-6-4-5-7-21(20)25-23)26-31(29,30)19-10-8-18(3)9-11-19/h4-11,14-17H,12-13H2,1-3H3
InChIKeyPPTRFFFOCKTEGG-UHFFFAOYSA-N
XLogP4.46
TPSA82.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(3-methylbutyl)imidazol-3-ium-1-yl]quinoxalin-2-yl]-(4-methylphenyl)sulfonylazanide?
The IUPAC name of [3-[3-(3-methylbutyl)imidazol-3-ium-1-yl]quinoxalin-2-yl]-(4-methylphenyl)sulfonylazanide (CID 1420272) is [3-[3-(3-methylbutyl)imidazol-3-ium-1-yl]quinoxalin-2-yl]-(4-methylphenyl)sulfonylazanide.
What is the SMILES notation for [3-[3-(3-methylbutyl)imidazol-3-ium-1-yl]quinoxalin-2-yl]-(4-methylphenyl)sulfonylazanide?
The canonical SMILES for [3-[3-(3-methylbutyl)imidazol-3-ium-1-yl]quinoxalin-2-yl]-(4-methylphenyl)sulfonylazanide is Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2-n2cc[n+](CCC(C)C)c2)cc1.
What is the InChIKey of [3-[3-(3-methylbutyl)imidazol-3-ium-1-yl]quinoxalin-2-yl]-(4-methylphenyl)sulfonylazanide?
The InChIKey is PPTRFFFOCKTEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-17(2)12-13-27-14-15-28(16-27)23-22(24-20-6-4-5-7-21(20)25-23)26-31(29,30)19-10-8-18(3)9-11-19/h4-11,14-17H,12-13H2,1-3H3.
What are the key properties of [3-[3-(3-methylbutyl)imidazol-3-ium-1-yl]quinoxalin-2-yl]-(4-methylphenyl)sulfonylazanide?
[3-[3-(3-methylbutyl)imidazol-3-ium-1-yl]quinoxalin-2-yl]-(4-methylphenyl)sulfonylazanide has a molecular weight of 435.55 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(3-methylbutyl)imidazol-3-ium-1-yl]quinoxalin-2-yl]-(4-methylphenyl)sulfonylazanide is sourced from PubChem (CID 1420272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).