4-N-[(E)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-N,2-N-diethyl-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine

C26H24N10O7 — CID 171981507

IUPAC4-N-[(E)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-N,2-N-diethyl-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)c1nc(N/N=C/c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)nc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C26H24N10O7/c1-3-33(4-2)26-30-24(28-18-8-10-19(11-9-18)34(37)38)29-25(31-26)32-27-16-17-6-5-7-21(14-17)43-23-13-12-20(35(39)40)15-22(23)36(41)42/h5-16H,3-4H2,1-2H3,(H2,28,29,30,31,32)/b27-16+
InChIKeyQDZMBYUXKXTACM-JVWAILMASA-N
MW588.54 g/mol
LogP5.42
Rot. Bonds13

About 4-N-[(E)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-N,2-N-diethyl-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine

4-N-[(E)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-N,2-N-diethyl-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 171981507) has the molecular formula C26H24N10O7 and a molecular weight of 588.54 g/mol. Its IUPAC name is 4-N-[(E)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-N,2-N-diethyl-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-[(E)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-N,2-N-diethyl-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID171981507
Molecular FormulaC26H24N10O7
Molecular Weight588.54 g/mol
Exact Mass588.18
IUPAC Name4-N-[(E)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-N,2-N-diethyl-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)c1nc(N/N=C/c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)nc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C26H24N10O7/c1-3-33(4-2)26-30-24(28-18-8-10-19(11-9-18)34(37)38)29-25(31-26)32-27-16-17-6-5-7-21(14-17)43-23-13-12-20(35(39)40)15-22(23)36(41)42/h5-16H,3-4H2,1-2H3,(H2,28,29,30,31,32)/b27-16+
InChIKeyQDZMBYUXKXTACM-JVWAILMASA-N
XLogP5.42
TPSA216.98 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500588.54
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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'}

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Related Compounds

N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline
CID 6257662
2-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627399
2-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 6229336
2-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 56697815
4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 3914765
5-[(E)-[[4-(benzylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 18552485
2-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]guanidine
CID 168592206
4-bromo-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]benzamide
CID 2250273
N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-(2-methoxyanilino)acetamide
CID 27877625
4-[[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 4266617
N-[(E)-(3-butoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506439
dimethyl 2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]propanedioate
CID 126090868

Frequently Asked Questions

What is the IUPAC name of 4-N-[(E)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-N,2-N-diethyl-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-[(E)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-N,2-N-diethyl-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine (CID 171981507) is 4-N-[(E)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-N,2-N-diethyl-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-[(E)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-N,2-N-diethyl-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-[(E)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-N,2-N-diethyl-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine is CCN(CC)c1nc(N/N=C/c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)nc(Nc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 4-N-[(E)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-N,2-N-diethyl-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is QDZMBYUXKXTACM-JVWAILMASA-N. The full InChI is InChI=1S/C26H24N10O7/c1-3-33(4-2)26-30-24(28-18-8-10-19(11-9-18)34(37)38)29-25(31-26)32-27-16-17-6-5-7-21(14-17)43-23-13-12-20(35(39)40)15-22(23)36(41)42/h5-16H,3-4H2,1-2H3,(H2,28,29,30,31,32)/b27-16+.
What are the key properties of 4-N-[(E)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-N,2-N-diethyl-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?
4-N-[(E)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-N,2-N-diethyl-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 588.54 g/mol, XLogP of 5.42, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(E)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-N,2-N-diethyl-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 171981507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).