2-N-[3-[4-[(2,4-dinitrophenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine;1-methyl-2,4-dinitrobenzene;6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine

C41H48N18O8 — CID 159270400

IUPAC2-N-[3-[4-[(2,4-dinitrophenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine;1-methyl-2,4-dinitrobenzene;6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].Cc1nc(N)nc(NCCCN(C)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)n1.Cc1nc(N)nc(NCCCN(C)c2ccccc2)n1
InChIInChI=1S/C20H22N10O4.C14H20N6.C7H6N2O4/c1-13-23-19(21)25-20(24-13)22-10-3-11-28(2)15-6-4-14(5-7-15)26-27-17-9-8-16(29(31)32)12-18(17)30(33)34;1-11-17-13(15)19-14(18-11)16-9-6-10-20(2)12-7-4-3-5-8-12;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h4-9,12H,3,10-11H2,1-2H3,(H3,21,22,23,24,25);3-5,7-8H,6,9-10H2,1-2H3,(H3,15,16,17,18,19);2-4H,1H3/b27-26+;;
InChIKeyKXQIBMTTXWFELJ-YOYNBWDYSA-N
MW920.95 g/mol
LogP7.44
Rot. Bonds18

About 2-N-[3-[4-[(2,4-dinitrophenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine;1-methyl-2,4-dinitrobenzene;6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine

2-N-[3-[4-[(2,4-dinitrophenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine;1-methyl-2,4-dinitrobenzene;6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine (PubChem CID 159270400) has the molecular formula C41H48N18O8 and a molecular weight of 920.95 g/mol. Its IUPAC name is 2-N-[3-[4-[(2,4-dinitrophenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine;1-methyl-2,4-dinitrobenzene;6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-[4-[(2,4-dinitrophenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine;1-methyl-2,4-dinitrobenzene;6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine
PubChem CID159270400
Molecular FormulaC41H48N18O8
Molecular Weight920.95 g/mol
Exact Mass920.39
IUPAC Name2-N-[3-[4-[(2,4-dinitrophenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine;1-methyl-2,4-dinitrobenzene;6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].Cc1nc(N)nc(NCCCN(C)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)n1.Cc1nc(N)nc(NCCCN(C)c2ccccc2)n1
InChIInChI=1S/C20H22N10O4.C14H20N6.C7H6N2O4/c1-13-23-19(21)25-20(24-13)22-10-3-11-28(2)15-6-4-14(5-7-15)26-27-17-9-8-16(29(31)32)12-18(17)30(33)34;1-11-17-13(15)19-14(18-11)16-9-6-10-20(2)12-7-4-3-5-8-12;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h4-9,12H,3,10-11H2,1-2H3,(H3,21,22,23,24,25);3-5,7-8H,6,9-10H2,1-2H3,(H3,15,16,17,18,19);2-4H,1H3/b27-26+;;
InChIKeyKXQIBMTTXWFELJ-YOYNBWDYSA-N
XLogP7.44
TPSA357.20 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.95
LogP ≤ 57.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 2-N-[3-[4-[(2,4-dinitrophenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine;1-methyl-2,4-dinitrobenzene;6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine;6-methyl-2-N-[3-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4-diamine;1-methyl-4-nitrobenzene
CID 161103284
2-N-[3-[4-[(4-methoxyphenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine
CID 21022626
2-N-(2-ethylhexyl)-4-N-[3-[N-methyl-4-[(2-nitro-4-nitrosophenyl)diazenyl]anilino]propyl]-1,3,5-triazine-2,4,6-triamine
CID 89258254
azane;4-chloro-6-methyl-1,3,5-triazin-2-amine;2,4-dichloro-6-methyl-1,3,5-triazine;6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine;N'-methyl-N'-phenylpropane-1,3-diamine;2,4,6-trichloro-1,3,5-triazine
CID 160905603
4-[[4-[6-hydroxyhexyl(methyl)amino]phenyl]diazenyl]-3-nitrobenzenesulfonic acid
CID 101419095
2-[N-(2-hydroxyethyl)-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethanol
CID 71387840
4-[(2,4-dinitrophenyl)diazenyl]-2,6-dimethylphenol
CID 136728959
2-[[4-[methyl-[6-oxo-6-[5-(2,4,6-trinitroanilino)pentylamino]hexyl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 102353097
N-hexyl-N-methyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 71322282
N'-methyl-N-(3-nitropyridin-1-ium-2-yl)-N'-phenylpropane-1,3-diamine
CID 9108750
4-methyl-1-N-[3-(N-methylanilino)propyl]benzene-1,3-diamine
CID 62910733
4-[3-(N-methylanilino)propylamino]-3-nitrobenzamide
CID 9108749

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[4-[(2,4-dinitrophenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine;1-methyl-2,4-dinitrobenzene;6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[3-[4-[(2,4-dinitrophenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine;1-methyl-2,4-dinitrobenzene;6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine (CID 159270400) is 2-N-[3-[4-[(2,4-dinitrophenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine;1-methyl-2,4-dinitrobenzene;6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[3-[4-[(2,4-dinitrophenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine;1-methyl-2,4-dinitrobenzene;6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[3-[4-[(2,4-dinitrophenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine;1-methyl-2,4-dinitrobenzene;6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine is Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].Cc1nc(N)nc(NCCCN(C)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)n1.Cc1nc(N)nc(NCCCN(C)c2ccccc2)n1.
What is the InChIKey of 2-N-[3-[4-[(2,4-dinitrophenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine;1-methyl-2,4-dinitrobenzene;6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is KXQIBMTTXWFELJ-YOYNBWDYSA-N. The full InChI is InChI=1S/C20H22N10O4.C14H20N6.C7H6N2O4/c1-13-23-19(21)25-20(24-13)22-10-3-11-28(2)15-6-4-14(5-7-15)26-27-17-9-8-16(29(31)32)12-18(17)30(33)34;1-11-17-13(15)19-14(18-11)16-9-6-10-20(2)12-7-4-3-5-8-12;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h4-9,12H,3,10-11H2,1-2H3,(H3,21,22,23,24,25);3-5,7-8H,6,9-10H2,1-2H3,(H3,15,16,17,18,19);2-4H,1H3/b27-26+;;.
What are the key properties of 2-N-[3-[4-[(2,4-dinitrophenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine;1-methyl-2,4-dinitrobenzene;6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine?
2-N-[3-[4-[(2,4-dinitrophenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine;1-methyl-2,4-dinitrobenzene;6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 920.95 g/mol, XLogP of 7.44, 18 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-[4-[(2,4-dinitrophenyl)diazenyl]-N-methylanilino]propyl]-6-methyl-1,3,5-triazine-2,4-diamine;1-methyl-2,4-dinitrobenzene;6-methyl-2-N-[3-(N-methylanilino)propyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 159270400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).