TL;DR: [2-[2-[1-(2-tert-butyl-6-methylanilino)-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium;chloride (CAS 1035454-22-8) is a chemical compound with molecular formula C27H34ClN7O5 and molecular weight 571.231 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
[2-[(2Z)-2-[1-(2-tert-butyl-6-methylanilino)-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
Also Known As: [2-[2-[1-(2-tert-butyl-6-methylanilino)-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium;chloride|CHEMBL1964935
| Molecular Formula | C27H34ClN7O5 |
| Molecular Weight | 571.231 g/mol |
| XLogP | -0.19918 |
| Topological Polar Surface Area (TPSA) | 158.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 8 |
| Exact Mass | 571.231 Da |
| Heavy Atoms | 40 |
| Complexity | 1020.0 |
| SMILES | CC1=C(C(=CC=C1)C(C)(C)C)NC(=O)/C(=N\NC(=O)C[N+](C)(C)C)/CC2=NC3=C(C=C(C=C3)[N+](=O)[O-])NC2=O.[Cl-] |
| InChIKey | GNSRRECOCLLXLK-UHFFFAOYSA-N |
The XLogP value of -0.19918 indicates that [2-[2-[1-(2-tert-butyl-6-methylanilino)-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium;chloride is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 158.0 Ų indicates high polarity, suggesting [2-[2-[1-(2-tert-butyl-6-methylanilino)-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium;chloride may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, [2-[2-[1-(2-tert-butyl-6-methylanilino)-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium;chloride has 3 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of [2-[2-[1-(2-tert-butyl-6-methylanilino)-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium;chloride is 1035454-22-8.
The molecular formula of [2-[2-[1-(2-tert-butyl-6-methylanilino)-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium;chloride is C27H34ClN7O5.
The molecular weight of [2-[2-[1-(2-tert-butyl-6-methylanilino)-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium;chloride is 571.231 g/mol.
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