N,N'-bis(2-methylphenyl)-N-(2,4,6-trinitrophenyl)benzenecarboximidamide

C27H21N5O6 — CID 3347972

IUPACN,N'-bis(2-methylphenyl)-N-(2,4,6-trinitrophenyl)benzenecarboximidamide
SMILESCc1ccccc1/N=C(\c1ccccc1)N(c1ccccc1C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C27H21N5O6/c1-18-10-6-8-14-22(18)28-27(20-12-4-3-5-13-20)29(23-15-9-7-11-19(23)2)26-24(31(35)36)16-21(30(33)34)17-25(26)32(37)38/h3-17H,1-2H3/b28-27+
InChIKeyZUIVGENPYMCRDZ-BYYHNAKLSA-N
MW511.49 g/mol
LogP6.94
Rot. Bonds7

About N,N'-bis(2-methylphenyl)-N-(2,4,6-trinitrophenyl)benzenecarboximidamide

N,N'-bis(2-methylphenyl)-N-(2,4,6-trinitrophenyl)benzenecarboximidamide (PubChem CID 3347972) has the molecular formula C27H21N5O6 and a molecular weight of 511.49 g/mol. Its IUPAC name is N,N'-bis(2-methylphenyl)-N-(2,4,6-trinitrophenyl)benzenecarboximidamide.

Molecular Properties

Compound NameN,N'-bis(2-methylphenyl)-N-(2,4,6-trinitrophenyl)benzenecarboximidamide
PubChem CID3347972
Molecular FormulaC27H21N5O6
Molecular Weight511.49 g/mol
Exact Mass511.15
IUPAC NameN,N'-bis(2-methylphenyl)-N-(2,4,6-trinitrophenyl)benzenecarboximidamide
SMILESCc1ccccc1/N=C(\c1ccccc1)N(c1ccccc1C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C27H21N5O6/c1-18-10-6-8-14-22(18)28-27(20-12-4-3-5-13-20)29(23-15-9-7-11-19(23)2)26-24(31(35)36)16-21(30(33)34)17-25(26)32(37)38/h3-17H,1-2H3/b28-27+
InChIKeyZUIVGENPYMCRDZ-BYYHNAKLSA-N
XLogP6.94
TPSA145.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.49
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-hydroxy-N'-(2-methylphenyl)-3-nitrobenzenecarboximidamide
CID 4121047
N,N'-bis(2-methylphenyl)-4-nitrobenzenecarboximidamide
CID 4779414
1,1-diphenyl-2,2-bis(2,4,6-trinitrophenyl)hydrazine
CID 172790717
1-methyl-2,4-dinitrobenzene;1,2-xylene
CID 88735463
CID 59876562
CID 59876562
N,N-diethyl-2,6-dimethylaniline;2,4,6-trinitrophenol
CID 154879172
N-methyl-N-(2-methylphenyl)-3,4-dinitrobenzamide
CID 54159508
dimethylcarbamic acid;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone
CID 157499706
1-(N-methyl-2,4-dinitroanilino)-3-(2-methylphenyl)urea
CID 4052831
6-chloro-N-methyl-N-(2-methylphenyl)-4-nitropyridin-2-amine
CID 114070833
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
2-methyl-1,3,5-trinitrobenzene
CID 87172748

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-methylphenyl)-N-(2,4,6-trinitrophenyl)benzenecarboximidamide?
The IUPAC name of N,N'-bis(2-methylphenyl)-N-(2,4,6-trinitrophenyl)benzenecarboximidamide (CID 3347972) is N,N'-bis(2-methylphenyl)-N-(2,4,6-trinitrophenyl)benzenecarboximidamide.
What is the SMILES notation for N,N'-bis(2-methylphenyl)-N-(2,4,6-trinitrophenyl)benzenecarboximidamide?
The canonical SMILES for N,N'-bis(2-methylphenyl)-N-(2,4,6-trinitrophenyl)benzenecarboximidamide is Cc1ccccc1/N=C(\c1ccccc1)N(c1ccccc1C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N,N'-bis(2-methylphenyl)-N-(2,4,6-trinitrophenyl)benzenecarboximidamide?
The InChIKey is ZUIVGENPYMCRDZ-BYYHNAKLSA-N. The full InChI is InChI=1S/C27H21N5O6/c1-18-10-6-8-14-22(18)28-27(20-12-4-3-5-13-20)29(23-15-9-7-11-19(23)2)26-24(31(35)36)16-21(30(33)34)17-25(26)32(37)38/h3-17H,1-2H3/b28-27+.
What are the key properties of N,N'-bis(2-methylphenyl)-N-(2,4,6-trinitrophenyl)benzenecarboximidamide?
N,N'-bis(2-methylphenyl)-N-(2,4,6-trinitrophenyl)benzenecarboximidamide has a molecular weight of 511.49 g/mol, XLogP of 6.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-methylphenyl)-N-(2,4,6-trinitrophenyl)benzenecarboximidamide is sourced from PubChem (CID 3347972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).