N,N'-bis(4-methoxyphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide

C21H17N5O8 — CID 4779477

IUPACN,N'-bis(4-methoxyphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide
SMILESCOc1ccc(/N=C/N(c2ccc(OC)cc2)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H17N5O8/c1-33-17-7-3-14(4-8-17)22-13-23(15-5-9-18(34-2)10-6-15)21-19(25(29)30)11-16(24(27)28)12-20(21)26(31)32/h3-13H,1-2H3/b22-13+
InChIKeyQCGYSYMVNPXYNA-LPYMAVHISA-N
MW467.39 g/mol
LogP4.93
Rot. Bonds9

About N,N'-bis(4-methoxyphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide

N,N'-bis(4-methoxyphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide (PubChem CID 4779477) has the molecular formula C21H17N5O8 and a molecular weight of 467.39 g/mol. Its IUPAC name is N,N'-bis(4-methoxyphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide.

Molecular Properties

Compound NameN,N'-bis(4-methoxyphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide
PubChem CID4779477
Molecular FormulaC21H17N5O8
Molecular Weight467.39 g/mol
Exact Mass467.11
IUPAC NameN,N'-bis(4-methoxyphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide
SMILESCOc1ccc(/N=C/N(c2ccc(OC)cc2)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H17N5O8/c1-33-17-7-3-14(4-8-17)22-13-23(15-5-9-18(34-2)10-6-15)21-19(25(29)30)11-16(24(27)28)12-20(21)26(31)32/h3-13H,1-2H3/b22-13+
InChIKeyQCGYSYMVNPXYNA-LPYMAVHISA-N
XLogP4.93
TPSA163.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-methyl-N'-(4-methylphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide
CID 3326846
N,N'-bis(4-bromophenyl)-N-(2,4-dinitrophenyl)sulfanylmethanimidamide
CID 3368909
N-(4-methoxyphenyl)-1-(2-nitrophenyl)methanimine
CID 520164
2-methoxy-N,N-dimethyl-4,6-dinitroaniline
CID 50879932
(4-methoxyphenyl)-(4-nitrophenyl)imino-oxidoazanium
CID 15151138
1-hydroxy-N,2-bis(4-methoxyphenyl)-4,6-dinitroindazol-3-imine
CID 2317924
4-chloro-2-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071
9-[(4-methoxyphenyl)methylidene]-2,4,5,7-tetranitrofluorene
CID 2775527
N'-[4-(4-methoxyphenyl)-2,6-dinitrophenyl]-N,N-dimethylmethanimidamide
CID 11210099
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3,5-trinitrobenzene
CID 154881687
N-(4-nitrophenyl)-1-(2,4,6-trinitrophenyl)methanimine
CID 15466499
1-(4-methoxyphenyl)-N-[3-[(4-methoxyphenyl)methylideneamino]-2-methyl-5-nitrophenyl]methanimine
CID 56694143

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(4-methoxyphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide?
The IUPAC name of N,N'-bis(4-methoxyphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide (CID 4779477) is N,N'-bis(4-methoxyphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide.
What is the SMILES notation for N,N'-bis(4-methoxyphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide?
The canonical SMILES for N,N'-bis(4-methoxyphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide is COc1ccc(/N=C/N(c2ccc(OC)cc2)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of N,N'-bis(4-methoxyphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide?
The InChIKey is QCGYSYMVNPXYNA-LPYMAVHISA-N. The full InChI is InChI=1S/C21H17N5O8/c1-33-17-7-3-14(4-8-17)22-13-23(15-5-9-18(34-2)10-6-15)21-19(25(29)30)11-16(24(27)28)12-20(21)26(31)32/h3-13H,1-2H3/b22-13+.
What are the key properties of N,N'-bis(4-methoxyphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide?
N,N'-bis(4-methoxyphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide has a molecular weight of 467.39 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(4-methoxyphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide is sourced from PubChem (CID 4779477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).