[2-[(2Z)-2-[1-(4-chloro-2-methylanilino)-1-oxo-3-(3-oxo-4H-quinoxalin-2-yl)propan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium;hydrobromide

C23H27BrClN6O3+ — CID 126958668

IUPAC[2-[(2Z)-2-[1-(4-chloro-2-methylanilino)-1-oxo-3-(3-oxo-4H-quinoxalin-2-yl)propan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium;hydrobromide
SMILESBr.Cc1cc(Cl)ccc1NC(=O)/C(Cc1nc2ccccc2[nH]c1=O)=N\NC(=O)C[N+](C)(C)C
InChIInChI=1S/C23H25ClN6O3.BrH/c1-14-11-15(24)9-10-16(14)26-23(33)20(28-29-21(31)13-30(2,3)4)12-19-22(32)27-18-8-6-5-7-17(18)25-19;/h5-11H,12-13H2,1-4H3,(H2-,26,27,29,31,32,33);1H/p+1
InChIKeyNUIXXUIVZDRPEQ-UHFFFAOYSA-O
MW550.87 g/mol
LogP2.82
Rot. Bonds7

About [2-[(2Z)-2-[1-(4-chloro-2-methylanilino)-1-oxo-3-(3-oxo-4H-quinoxalin-2-yl)propan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium;hydrobromide

[2-[(2Z)-2-[1-(4-chloro-2-methylanilino)-1-oxo-3-(3-oxo-4H-quinoxalin-2-yl)propan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium;hydrobromide (PubChem CID 126958668) has the molecular formula C23H27BrClN6O3+ and a molecular weight of 550.87 g/mol. Its IUPAC name is [2-[(2Z)-2-[1-(4-chloro-2-methylanilino)-1-oxo-3-(3-oxo-4H-quinoxalin-2-yl)propan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium;hydrobromide.

Molecular Properties

Compound Name[2-[(2Z)-2-[1-(4-chloro-2-methylanilino)-1-oxo-3-(3-oxo-4H-quinoxalin-2-yl)propan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium;hydrobromide
PubChem CID126958668
Molecular FormulaC23H27BrClN6O3+
Molecular Weight550.87 g/mol
Exact Mass549.10
IUPAC Name[2-[(2Z)-2-[1-(4-chloro-2-methylanilino)-1-oxo-3-(3-oxo-4H-quinoxalin-2-yl)propan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium;hydrobromide
SMILESBr.Cc1cc(Cl)ccc1NC(=O)/C(Cc1nc2ccccc2[nH]c1=O)=N\NC(=O)C[N+](C)(C)C
InChIInChI=1S/C23H25ClN6O3.BrH/c1-14-11-15(24)9-10-16(14)26-23(33)20(28-29-21(31)13-30(2,3)4)12-19-22(32)27-18-8-6-5-7-17(18)25-19;/h5-11H,12-13H2,1-4H3,(H2-,26,27,29,31,32,33);1H/p+1
InChIKeyNUIXXUIVZDRPEQ-UHFFFAOYSA-O
XLogP2.82
TPSA116.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.87
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2Z)-2-[1-(4-chloro-2-methylanilino)-1-oxo-3-(3-oxo-4H-quinoxalin-2-yl)propan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium;hydrobromide?
The IUPAC name of [2-[(2Z)-2-[1-(4-chloro-2-methylanilino)-1-oxo-3-(3-oxo-4H-quinoxalin-2-yl)propan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium;hydrobromide (CID 126958668) is [2-[(2Z)-2-[1-(4-chloro-2-methylanilino)-1-oxo-3-(3-oxo-4H-quinoxalin-2-yl)propan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium;hydrobromide.
What is the SMILES notation for [2-[(2Z)-2-[1-(4-chloro-2-methylanilino)-1-oxo-3-(3-oxo-4H-quinoxalin-2-yl)propan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium;hydrobromide?
The canonical SMILES for [2-[(2Z)-2-[1-(4-chloro-2-methylanilino)-1-oxo-3-(3-oxo-4H-quinoxalin-2-yl)propan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium;hydrobromide is Br.Cc1cc(Cl)ccc1NC(=O)/C(Cc1nc2ccccc2[nH]c1=O)=N\NC(=O)C[N+](C)(C)C.
What is the InChIKey of [2-[(2Z)-2-[1-(4-chloro-2-methylanilino)-1-oxo-3-(3-oxo-4H-quinoxalin-2-yl)propan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium;hydrobromide?
The InChIKey is NUIXXUIVZDRPEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25ClN6O3.BrH/c1-14-11-15(24)9-10-16(14)26-23(33)20(28-29-21(31)13-30(2,3)4)12-19-22(32)27-18-8-6-5-7-17(18)25-19;/h5-11H,12-13H2,1-4H3,(H2-,26,27,29,31,32,33);1H/p+1.
What are the key properties of [2-[(2Z)-2-[1-(4-chloro-2-methylanilino)-1-oxo-3-(3-oxo-4H-quinoxalin-2-yl)propan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium;hydrobromide?
[2-[(2Z)-2-[1-(4-chloro-2-methylanilino)-1-oxo-3-(3-oxo-4H-quinoxalin-2-yl)propan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium;hydrobromide has a molecular weight of 550.87 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2Z)-2-[1-(4-chloro-2-methylanilino)-1-oxo-3-(3-oxo-4H-quinoxalin-2-yl)propan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium;hydrobromide is sourced from PubChem (CID 126958668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).