[2-[(2E)-2-[1-(2-tert-butyl-6-methylanilino)-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium

C27H34N7O5+ — CID 6334808

IUPAC[2-[(2E)-2-[1-(2-tert-butyl-6-methylanilino)-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
SMILESCc1cccc(C(C)(C)C)c1NC(=O)/C(Cc1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)=N/NC(=O)C[N+](C)(C)C
InChIInChI=1S/C27H33N7O5/c1-16-9-8-10-18(27(2,3)4)24(16)30-26(37)22(31-32-23(35)15-34(5,6)7)14-21-25(36)29-20-13-17(33(38)39)11-12-19(20)28-21/h8-13H,14-15H2,1-7H3,(H2-,29,30,32,35,36,37)/p+1
InChIKeyFCKJIJRBKWAZEO-UHFFFAOYSA-O
MW536.61 g/mol
LogP2.80
Rot. Bonds8

About [2-[(2E)-2-[1-(2-tert-butyl-6-methylanilino)-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium

[2-[(2E)-2-[1-(2-tert-butyl-6-methylanilino)-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium (PubChem CID 6334808) has the molecular formula C27H34N7O5+ and a molecular weight of 536.61 g/mol. Its IUPAC name is [2-[(2E)-2-[1-(2-tert-butyl-6-methylanilino)-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium.

Molecular Properties

Compound Name[2-[(2E)-2-[1-(2-tert-butyl-6-methylanilino)-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
PubChem CID6334808
Molecular FormulaC27H34N7O5+
Molecular Weight536.61 g/mol
Exact Mass536.26
IUPAC Name[2-[(2E)-2-[1-(2-tert-butyl-6-methylanilino)-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
SMILESCc1cccc(C(C)(C)C)c1NC(=O)/C(Cc1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)=N/NC(=O)C[N+](C)(C)C
InChIInChI=1S/C27H33N7O5/c1-16-9-8-10-18(27(2,3)4)24(16)30-26(37)22(31-32-23(35)15-34(5,6)7)14-21-25(36)29-20-13-17(33(38)39)11-12-19(20)28-21/h8-13H,14-15H2,1-7H3,(H2-,29,30,32,35,36,37)/p+1
InChIKeyFCKJIJRBKWAZEO-UHFFFAOYSA-O
XLogP2.80
TPSA159.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-(2-methyl-5-nitroanilino)prop-1-en-2-olate
CID 135720612
N-(3-nitrophenyl)-2-(3-oxo-4H-quinoxalin-2-yl)acetamide
CID 10314160
N-[(Z)-[2-(4-acetamidophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]-2-phenylacetamide
CID 136632870
N-[(E)-[(2R)-2-(4-acetamidophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]-2-phenylacetamide
CID 136890876
3-[(Z)-2-hydroxy-2-phenylethenyl]-7-nitro-1H-quinoxalin-2-one
CID 135493783
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
N-(2,6-dimethylphenyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164666
3-[(Z)-C-[hydroxy-[4-[(2Z)-1-hydroxy-2-(methylhydrazinylidene)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]methyl]-N-(methylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
CID 135499182
3-[(E)-C-[(R)-hydroxy-[4-[(1S,2E)-1-hydroxy-2-(methylhydrazinylidene)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]methyl]-N-(methylamino)carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
CID 136754470
N-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroanilino)acetamide
CID 9081630
6-nitro-N-(2,3,3-trimethylbutyl)-1H-benzimidazol-2-amine
CID 83144546
3-[(5-bromo-2-fluorophenyl)methyl]-7-nitro-1H-quinoxalin-2-one
CID 23853066

Frequently Asked Questions

What is the IUPAC name of [2-[(2E)-2-[1-(2-tert-butyl-6-methylanilino)-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium?
The IUPAC name of [2-[(2E)-2-[1-(2-tert-butyl-6-methylanilino)-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium (CID 6334808) is [2-[(2E)-2-[1-(2-tert-butyl-6-methylanilino)-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium.
What is the SMILES notation for [2-[(2E)-2-[1-(2-tert-butyl-6-methylanilino)-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium?
The canonical SMILES for [2-[(2E)-2-[1-(2-tert-butyl-6-methylanilino)-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium is Cc1cccc(C(C)(C)C)c1NC(=O)/C(Cc1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)=N/NC(=O)C[N+](C)(C)C.
What is the InChIKey of [2-[(2E)-2-[1-(2-tert-butyl-6-methylanilino)-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium?
The InChIKey is FCKJIJRBKWAZEO-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H33N7O5/c1-16-9-8-10-18(27(2,3)4)24(16)30-26(37)22(31-32-23(35)15-34(5,6)7)14-21-25(36)29-20-13-17(33(38)39)11-12-19(20)28-21/h8-13H,14-15H2,1-7H3,(H2-,29,30,32,35,36,37)/p+1.
What are the key properties of [2-[(2E)-2-[1-(2-tert-butyl-6-methylanilino)-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium?
[2-[(2E)-2-[1-(2-tert-butyl-6-methylanilino)-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium has a molecular weight of 536.61 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2E)-2-[1-(2-tert-butyl-6-methylanilino)-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 6334808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).