4-[[2-nitro-4-(3-piperazin-1-ylpropyl)phenyl]diazenyl]-N,N-dioctylaniline

C35H56N6O2 — CID 165365420

IUPAC4-[[2-nitro-4-(3-piperazin-1-ylpropyl)phenyl]diazenyl]-N,N-dioctylaniline
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(/N=N/c2ccc(CCCN3CCNCC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C35H56N6O2/c1-3-5-7-9-11-13-26-40(27-14-12-10-8-6-4-2)33-20-18-32(19-21-33)37-38-34-22-17-31(30-35(34)41(42)43)16-15-25-39-28-23-36-24-29-39/h17-22,30,36H,3-16,23-29H2,1-2H3/b38-37+
InChIKeyWNKKGXSZJWYIIO-HEFFKOSUSA-N
MW592.87 g/mol
LogP9.38
Rot. Bonds22

About 4-[[2-nitro-4-(3-piperazin-1-ylpropyl)phenyl]diazenyl]-N,N-dioctylaniline

4-[[2-nitro-4-(3-piperazin-1-ylpropyl)phenyl]diazenyl]-N,N-dioctylaniline (PubChem CID 165365420) has the molecular formula C35H56N6O2 and a molecular weight of 592.87 g/mol. Its IUPAC name is 4-[[2-nitro-4-(3-piperazin-1-ylpropyl)phenyl]diazenyl]-N,N-dioctylaniline.

Molecular Properties

Compound Name4-[[2-nitro-4-(3-piperazin-1-ylpropyl)phenyl]diazenyl]-N,N-dioctylaniline
PubChem CID165365420
Molecular FormulaC35H56N6O2
Molecular Weight592.87 g/mol
Exact Mass592.45
IUPAC Name4-[[2-nitro-4-(3-piperazin-1-ylpropyl)phenyl]diazenyl]-N,N-dioctylaniline
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(/N=N/c2ccc(CCCN3CCNCC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C35H56N6O2/c1-3-5-7-9-11-13-26-40(27-14-12-10-8-6-4-2)33-20-18-32(19-21-33)37-38-34-22-17-31(30-35(34)41(42)43)16-15-25-39-28-23-36-24-29-39/h17-22,30,36H,3-16,23-29H2,1-2H3/b38-37+
InChIKeyWNKKGXSZJWYIIO-HEFFKOSUSA-N
XLogP9.38
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.87
LogP ≤ 59.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]diazenyl]-N,N-dioctylaniline
CID 165365332
N-[4-[4-[(4-dodecyl-2-nitrophenyl)diazenyl]phenyl]butyl]-N-[(2-methylpropan-2-yl)oxy]formamide
CID 57020215
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
2-[(4-dodecyl-2-nitrophenyl)diazenyl]-4-methylphenol
CID 135708768
4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-3-nitrobenzonitrile
CID 71327840
2-[N-butyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanol;ethane
CID 145172306
1-[3-(4-ethoxy-3-methoxy-5-nitrophenyl)propyl]piperazine
CID 112720291
[2-fluoro-4-(4-pentylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 101069125
N,N-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitroaniline
CID 170862646
4-[3-(4-methylpiperazin-1-yl)propyl]-N,N-dipropylaniline
CID 170863447
[2,3-difluoro-4-(4-heptylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 101069119
N,4-dibutyl-N-octylaniline
CID 175203597

Frequently Asked Questions

What is the IUPAC name of 4-[[2-nitro-4-(3-piperazin-1-ylpropyl)phenyl]diazenyl]-N,N-dioctylaniline?
The IUPAC name of 4-[[2-nitro-4-(3-piperazin-1-ylpropyl)phenyl]diazenyl]-N,N-dioctylaniline (CID 165365420) is 4-[[2-nitro-4-(3-piperazin-1-ylpropyl)phenyl]diazenyl]-N,N-dioctylaniline.
What is the SMILES notation for 4-[[2-nitro-4-(3-piperazin-1-ylpropyl)phenyl]diazenyl]-N,N-dioctylaniline?
The canonical SMILES for 4-[[2-nitro-4-(3-piperazin-1-ylpropyl)phenyl]diazenyl]-N,N-dioctylaniline is CCCCCCCCN(CCCCCCCC)c1ccc(/N=N/c2ccc(CCCN3CCNCC3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[[2-nitro-4-(3-piperazin-1-ylpropyl)phenyl]diazenyl]-N,N-dioctylaniline?
The InChIKey is WNKKGXSZJWYIIO-HEFFKOSUSA-N. The full InChI is InChI=1S/C35H56N6O2/c1-3-5-7-9-11-13-26-40(27-14-12-10-8-6-4-2)33-20-18-32(19-21-33)37-38-34-22-17-31(30-35(34)41(42)43)16-15-25-39-28-23-36-24-29-39/h17-22,30,36H,3-16,23-29H2,1-2H3/b38-37+.
What are the key properties of 4-[[2-nitro-4-(3-piperazin-1-ylpropyl)phenyl]diazenyl]-N,N-dioctylaniline?
4-[[2-nitro-4-(3-piperazin-1-ylpropyl)phenyl]diazenyl]-N,N-dioctylaniline has a molecular weight of 592.87 g/mol, XLogP of 9.38, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-nitro-4-(3-piperazin-1-ylpropyl)phenyl]diazenyl]-N,N-dioctylaniline is sourced from PubChem (CID 165365420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).