N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline

C19H20N8O8 — CID 21233704

IUPACN-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline
SMILESC/C(CCC/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N8O8/c1-12(20-22-16-8-6-14(24(28)29)10-18(16)26(32)33)4-3-5-13(2)21-23-17-9-7-15(25(30)31)11-19(17)27(34)35/h6-11,22-23H,3-5H2,1-2H3/b20-12-,21-13+
InChIKeyMIKWGVDAWBPWDP-AYRZQKSOSA-N
MW488.42 g/mol
LogP4.77
Rot. Bonds12

About N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline

N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline (PubChem CID 21233704) has the molecular formula C19H20N8O8 and a molecular weight of 488.42 g/mol. Its IUPAC name is N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline
PubChem CID21233704
Molecular FormulaC19H20N8O8
Molecular Weight488.42 g/mol
Exact Mass488.14
IUPAC NameN-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline
SMILESC/C(CCC/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N8O8/c1-12(20-22-16-8-6-14(24(28)29)10-18(16)26(32)33)4-3-5-13(2)21-23-17-9-7-15(25(30)31)11-19(17)27(34)35/h6-11,22-23H,3-5H2,1-2H3/b20-12-,21-13+
InChIKeyMIKWGVDAWBPWDP-AYRZQKSOSA-N
XLogP4.77
TPSA221.34 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.42
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
N-[(E)-4-methoxybutan-2-ylideneamino]-2,4-dinitroaniline
CID 121223043
(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]hexane-2,3-diol
CID 6045361
(4R)-4-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]butyl]-5,5-dimethyloxolan-2-one
CID 177405616
N-[5,5-bis(5-methylfuran-2-yl)pentan-2-ylideneamino]-2,4-dinitroaniline
CID 3785049
(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol
CID 13440229
methyl (2R,5E)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-2-propan-2-ylhexanoate
CID 177458536
N-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline
CID 131875295
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
N-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 139082946
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 6138465
2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline (CID 21233704) is N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline is C/C(CCC/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline?
The InChIKey is MIKWGVDAWBPWDP-AYRZQKSOSA-N. The full InChI is InChI=1S/C19H20N8O8/c1-12(20-22-16-8-6-14(24(28)29)10-18(16)26(32)33)4-3-5-13(2)21-23-17-9-7-15(25(30)31)11-19(17)27(34)35/h6-11,22-23H,3-5H2,1-2H3/b20-12-,21-13+.
What are the key properties of N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline?
N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline has a molecular weight of 488.42 g/mol, XLogP of 4.77, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 21233704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).