trimethyl-[2-[(2E)-2-[(3E)-4-(2-methylanilino)-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]azanium

C23H30N7O4+ — CID 93474711

IUPACtrimethyl-[2-[(2E)-2-[(3E)-4-(2-methylanilino)-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]azanium
SMILESCC(=N\NC(=O)C[N+](C)(C)C)/C(=N\Nc1ccc(C)cc1[N+](=O)[O-])C(=O)Nc1ccccc1C
InChIInChI=1S/C23H29N7O4/c1-15-11-12-19(20(13-15)29(33)34)26-28-22(17(3)25-27-21(31)14-30(4,5)6)23(32)24-18-10-8-7-9-16(18)2/h7-13H,14H2,1-6H3,(H2-,24,25,26,27,28,31,32)/p+1
InChIKeyQZPZCYGCWUOQIK-UHFFFAOYSA-O
MW468.54 g/mol
LogP2.82
Rot. Bonds9

About trimethyl-[2-[(2E)-2-[(3E)-4-(2-methylanilino)-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]azanium

trimethyl-[2-[(2E)-2-[(3E)-4-(2-methylanilino)-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]azanium (PubChem CID 93474711) has the molecular formula C23H30N7O4+ and a molecular weight of 468.54 g/mol. Its IUPAC name is trimethyl-[2-[(2E)-2-[(3E)-4-(2-methylanilino)-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[(2E)-2-[(3E)-4-(2-methylanilino)-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]azanium
PubChem CID93474711
Molecular FormulaC23H30N7O4+
Molecular Weight468.54 g/mol
Exact Mass468.24
IUPAC Nametrimethyl-[2-[(2E)-2-[(3E)-4-(2-methylanilino)-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]azanium
SMILESCC(=N\NC(=O)C[N+](C)(C)C)/C(=N\Nc1ccc(C)cc1[N+](=O)[O-])C(=O)Nc1ccccc1C
InChIInChI=1S/C23H29N7O4/c1-15-11-12-19(20(13-15)29(33)34)26-28-22(17(3)25-27-21(31)14-30(4,5)6)23(32)24-18-10-8-7-9-16(18)2/h7-13H,14H2,1-6H3,(H2-,24,25,26,27,28,31,32)/p+1
InChIKeyQZPZCYGCWUOQIK-UHFFFAOYSA-O
XLogP2.82
TPSA138.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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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Related Compounds

(3Z)-3-(diaminomethylidenehydrazinylidene)-2-[(4-methyl-2-nitrophenyl)hydrazinylidene]-N-(2-methylphenyl)butanamide
CID 125115588
(2Z,3E)-2-hydroxyimino-N-(2-methylphenyl)-3-[(2-methylphenyl)hydrazinylidene]butanamide
CID 135637878
2,3-dimethyl-4-(4-methyl-2-nitroanilino)-4-oxobut-2-enoic acid
CID 76992857
N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-2-nitroaniline
CID 9059030
2-bromo-N-(4-methyl-2-nitrophenyl)acetamide
CID 3415346
ethyl (3E)-3-amino-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]propanoate
CID 43834832
(2E,3E)-2-hydroxyimino-N-(2-methylphenyl)-3-[(4-methylphenyl)hydrazinylidene]butanamide
CID 136658152
2-(2-methoxyanilino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 26416386
ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2-nitrophenyl)hydrazinylidene]butanoate
CID 6413874
ethyl 2-chloro-2-[(4-methyl-2-nitrophenyl)hydrazinylidene]acetate
CID 53395501
2-(methylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 43218210
N,N'-bis(4-methyl-2-nitrophenyl)pentanediamide
CID 4123173

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[(2E)-2-[(3E)-4-(2-methylanilino)-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]azanium?
The IUPAC name of trimethyl-[2-[(2E)-2-[(3E)-4-(2-methylanilino)-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]azanium (CID 93474711) is trimethyl-[2-[(2E)-2-[(3E)-4-(2-methylanilino)-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]azanium.
What is the SMILES notation for trimethyl-[2-[(2E)-2-[(3E)-4-(2-methylanilino)-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]azanium?
The canonical SMILES for trimethyl-[2-[(2E)-2-[(3E)-4-(2-methylanilino)-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]azanium is CC(=N\NC(=O)C[N+](C)(C)C)/C(=N\Nc1ccc(C)cc1[N+](=O)[O-])C(=O)Nc1ccccc1C.
What is the InChIKey of trimethyl-[2-[(2E)-2-[(3E)-4-(2-methylanilino)-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]azanium?
The InChIKey is QZPZCYGCWUOQIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N7O4/c1-15-11-12-19(20(13-15)29(33)34)26-28-22(17(3)25-27-21(31)14-30(4,5)6)23(32)24-18-10-8-7-9-16(18)2/h7-13H,14H2,1-6H3,(H2-,24,25,26,27,28,31,32)/p+1.
What are the key properties of trimethyl-[2-[(2E)-2-[(3E)-4-(2-methylanilino)-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]azanium?
trimethyl-[2-[(2E)-2-[(3E)-4-(2-methylanilino)-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]azanium has a molecular weight of 468.54 g/mol, XLogP of 2.82, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[(2E)-2-[(3E)-4-(2-methylanilino)-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]azanium is sourced from PubChem (CID 93474711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).