1-(3-nitrophenyl)-N-[8-[(3-nitrophenyl)methylideneamino]octyl]methanimine

C22H26N4O4 — CID 139068600

IUPAC1-(3-nitrophenyl)-N-[8-[(3-nitrophenyl)methylideneamino]octyl]methanimine
SMILESO=[N+]([O-])c1cccc(/C=N/CCCCCCCC/N=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H26N4O4/c27-25(28)21-11-7-9-19(15-21)17-23-13-5-3-1-2-4-6-14-24-18-20-10-8-12-22(16-20)26(29)30/h7-12,15-18H,1-6,13-14H2/b23-17+,24-18+
InChIKeyXUNNRQFHXIPMDZ-GJHDBBOXSA-N
MW410.47 g/mol
LogP5.38
Rot. Bonds13

About 1-(3-nitrophenyl)-N-[8-[(3-nitrophenyl)methylideneamino]octyl]methanimine

1-(3-nitrophenyl)-N-[8-[(3-nitrophenyl)methylideneamino]octyl]methanimine (PubChem CID 139068600) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-N-[8-[(3-nitrophenyl)methylideneamino]octyl]methanimine.

Molecular Properties

Compound Name1-(3-nitrophenyl)-N-[8-[(3-nitrophenyl)methylideneamino]octyl]methanimine
PubChem CID139068600
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name1-(3-nitrophenyl)-N-[8-[(3-nitrophenyl)methylideneamino]octyl]methanimine
SMILESO=[N+]([O-])c1cccc(/C=N/CCCCCCCC/N=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H26N4O4/c27-25(28)21-11-7-9-19(15-21)17-23-13-5-3-1-2-4-6-14-24-18-20-10-8-12-22(16-20)26(29)30/h7-12,15-18H,1-6,13-14H2/b23-17+,24-18+
InChIKeyXUNNRQFHXIPMDZ-GJHDBBOXSA-N
XLogP5.38
TPSA111.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

4-methoxy-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]aniline
CID 100940371
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
N-[(3-nitrophenyl)methylideneamino]-N'-[(Z)-(3-nitrophenyl)methylideneamino]pentanediamide
CID 5380788
4-methyl-3-nitro-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]benzenesulfonamide
CID 4646587
N-(3-naphthalen-1-ylprop-2-ynyl)-1-(3-nitrophenyl)methanimine
CID 18915631
N-[(3-nitrophenyl)methylideneamino]propan-2-imine
CID 778583
N-(2,6-dichlorophenyl)-1-(3-nitrophenyl)methanimine
CID 927284
5-nitro-N-[(3-nitrophenyl)methylideneamino]pyrimidin-2-amine
CID 171665795
CID 175409039
CID 175409039
1-(2,6-dichlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]methanamine
CID 19060054
1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 6280519
N-[(3-nitrophenyl)methylidene]benzenesulfonamide
CID 85437032

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-N-[8-[(3-nitrophenyl)methylideneamino]octyl]methanimine?
The IUPAC name of 1-(3-nitrophenyl)-N-[8-[(3-nitrophenyl)methylideneamino]octyl]methanimine (CID 139068600) is 1-(3-nitrophenyl)-N-[8-[(3-nitrophenyl)methylideneamino]octyl]methanimine.
What is the SMILES notation for 1-(3-nitrophenyl)-N-[8-[(3-nitrophenyl)methylideneamino]octyl]methanimine?
The canonical SMILES for 1-(3-nitrophenyl)-N-[8-[(3-nitrophenyl)methylideneamino]octyl]methanimine is O=[N+]([O-])c1cccc(/C=N/CCCCCCCC/N=C/c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-(3-nitrophenyl)-N-[8-[(3-nitrophenyl)methylideneamino]octyl]methanimine?
The InChIKey is XUNNRQFHXIPMDZ-GJHDBBOXSA-N. The full InChI is InChI=1S/C22H26N4O4/c27-25(28)21-11-7-9-19(15-21)17-23-13-5-3-1-2-4-6-14-24-18-20-10-8-12-22(16-20)26(29)30/h7-12,15-18H,1-6,13-14H2/b23-17+,24-18+.
What are the key properties of 1-(3-nitrophenyl)-N-[8-[(3-nitrophenyl)methylideneamino]octyl]methanimine?
1-(3-nitrophenyl)-N-[8-[(3-nitrophenyl)methylideneamino]octyl]methanimine has a molecular weight of 410.47 g/mol, XLogP of 5.38, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-N-[8-[(3-nitrophenyl)methylideneamino]octyl]methanimine is sourced from PubChem (CID 139068600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).