2,4-dinitro-N-[[(1S,3Z,4S,6S)-5,5,6-trimethyl-3-[(1R,4S,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]-2-bicyclo[2.2.1]heptanylidene]amino]aniline

C26H34N4O4 — CID 129440643

IUPAC2,4-dinitro-N-[[(1S,3Z,4S,6S)-5,5,6-trimethyl-3-[(1R,4S,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]-2-bicyclo[2.2.1]heptanylidene]amino]aniline
SMILESC[C@@H]1[C@H]2C[C@@H](C/C2=C2/C(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H]3C[C@H]2C(C)(C)[C@H]3C)C1(C)C
InChIInChI=1S/C26H34N4O4/c1-13-17-9-15(25(13,3)4)10-19(17)23-20-12-18(14(2)26(20,5)6)24(23)28-27-21-8-7-16(29(31)32)11-22(21)30(33)34/h7-8,11,13-15,17-18,20,27H,9-10,12H2,1-6H3/b23-19-,28-24?/t13-,14+,15+,17-,18+,20-/m1/s1
InChIKeyURLXFCSQYNJUIV-MPWNPYNDSA-N
MW466.58 g/mol
LogP6.58
Rot. Bonds4

About 2,4-dinitro-N-[[(1S,3Z,4S,6S)-5,5,6-trimethyl-3-[(1R,4S,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]-2-bicyclo[2.2.1]heptanylidene]amino]aniline

2,4-dinitro-N-[[(1S,3Z,4S,6S)-5,5,6-trimethyl-3-[(1R,4S,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]-2-bicyclo[2.2.1]heptanylidene]amino]aniline (PubChem CID 129440643) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2,4-dinitro-N-[[(1S,3Z,4S,6S)-5,5,6-trimethyl-3-[(1R,4S,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]-2-bicyclo[2.2.1]heptanylidene]amino]aniline.

Molecular Properties

Compound Name2,4-dinitro-N-[[(1S,3Z,4S,6S)-5,5,6-trimethyl-3-[(1R,4S,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]-2-bicyclo[2.2.1]heptanylidene]amino]aniline
PubChem CID129440643
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name2,4-dinitro-N-[[(1S,3Z,4S,6S)-5,5,6-trimethyl-3-[(1R,4S,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]-2-bicyclo[2.2.1]heptanylidene]amino]aniline
SMILESC[C@@H]1[C@H]2C[C@@H](C/C2=C2/C(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H]3C[C@H]2C(C)(C)[C@H]3C)C1(C)C
InChIInChI=1S/C26H34N4O4/c1-13-17-9-15(25(13,3)4)10-19(17)23-20-12-18(14(2)26(20,5)6)24(23)28-27-21-8-7-16(29(31)32)11-22(21)30(33)34/h7-8,11,13-15,17-18,20,27H,9-10,12H2,1-6H3/b23-19-,28-24?/t13-,14+,15+,17-,18+,20-/m1/s1
InChIKeyURLXFCSQYNJUIV-MPWNPYNDSA-N
XLogP6.58
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 2,4-dinitro-N-[[(1S,3Z,4S,6S)-5,5,6-trimethyl-3-[(1R,4S,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]-2-bicyclo[2.2.1]heptanylidene]amino]aniline with MolForge

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Related Compounds

N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
2,4-dinitro-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]aniline
CID 7188935
N-[(E)-[(1S,6R)-2-bicyclo[4.1.0]heptanylidene]amino]-2,4-dinitroaniline
CID 11898626
2,4-dinitro-N-[(Z)-3-oxabicyclo[5.1.0]octan-6-ylideneamino]aniline
CID 90481939
N-[(E)-(1-methylcyclohexyl)methylideneamino]-2,4-dinitroaniline
CID 10518720
N-[(Z)-[(1S,2R,3S,5R,6R,7S,9S,10R,11Z)-11-[(2,4-dinitrophenyl)hydrazinylidene]-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline
CID 124772229
(4R)-4-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]butyl]-5,5-dimethyloxolan-2-one
CID 177405616
(1E,2R)-1-(1-adamantyl)-1-[(2,4-dinitrophenyl)hydrazinylidene]propan-2-ol
CID 7348549
2,4-dinitro-N-[(Z)-[(1S,5R)-1,8,8-trimethyl-2-bicyclo[3.2.1]octanylidene]amino]aniline
CID 23376292
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
N-(2,4-dinitrophenyl)nitrous amide
CID 54504418
2,4-dinitro-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline
CID 5378904

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-[[(1S,3Z,4S,6S)-5,5,6-trimethyl-3-[(1R,4S,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]-2-bicyclo[2.2.1]heptanylidene]amino]aniline?
The IUPAC name of 2,4-dinitro-N-[[(1S,3Z,4S,6S)-5,5,6-trimethyl-3-[(1R,4S,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]-2-bicyclo[2.2.1]heptanylidene]amino]aniline (CID 129440643) is 2,4-dinitro-N-[[(1S,3Z,4S,6S)-5,5,6-trimethyl-3-[(1R,4S,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]-2-bicyclo[2.2.1]heptanylidene]amino]aniline.
What is the SMILES notation for 2,4-dinitro-N-[[(1S,3Z,4S,6S)-5,5,6-trimethyl-3-[(1R,4S,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]-2-bicyclo[2.2.1]heptanylidene]amino]aniline?
The canonical SMILES for 2,4-dinitro-N-[[(1S,3Z,4S,6S)-5,5,6-trimethyl-3-[(1R,4S,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]-2-bicyclo[2.2.1]heptanylidene]amino]aniline is C[C@@H]1[C@H]2C[C@@H](C/C2=C2/C(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H]3C[C@H]2C(C)(C)[C@H]3C)C1(C)C.
What is the InChIKey of 2,4-dinitro-N-[[(1S,3Z,4S,6S)-5,5,6-trimethyl-3-[(1R,4S,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]-2-bicyclo[2.2.1]heptanylidene]amino]aniline?
The InChIKey is URLXFCSQYNJUIV-MPWNPYNDSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-13-17-9-15(25(13,3)4)10-19(17)23-20-12-18(14(2)26(20,5)6)24(23)28-27-21-8-7-16(29(31)32)11-22(21)30(33)34/h7-8,11,13-15,17-18,20,27H,9-10,12H2,1-6H3/b23-19-,28-24?/t13-,14+,15+,17-,18+,20-/m1/s1.
What are the key properties of 2,4-dinitro-N-[[(1S,3Z,4S,6S)-5,5,6-trimethyl-3-[(1R,4S,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]-2-bicyclo[2.2.1]heptanylidene]amino]aniline?
2,4-dinitro-N-[[(1S,3Z,4S,6S)-5,5,6-trimethyl-3-[(1R,4S,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]-2-bicyclo[2.2.1]heptanylidene]amino]aniline has a molecular weight of 466.58 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-[[(1S,3Z,4S,6S)-5,5,6-trimethyl-3-[(1R,4S,6R)-5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene]-2-bicyclo[2.2.1]heptanylidene]amino]aniline is sourced from PubChem (CID 129440643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).