4-[[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]diazenyl]-N,N-dioctylaniline

C36H58N6O2 — CID 165365332

IUPAC4-[[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]diazenyl]-N,N-dioctylaniline
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(/N=N/c2ccc(CCCN3CCN(C)CC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C36H58N6O2/c1-4-6-8-10-12-14-25-41(26-15-13-11-9-7-5-2)34-21-19-33(20-22-34)37-38-35-23-18-32(31-36(35)42(43)44)17-16-24-40-29-27-39(3)28-30-40/h18-23,31H,4-17,24-30H2,1-3H3/b38-37+
InChIKeyOUOXNEJBBSGQAX-HEFFKOSUSA-N
MW606.90 g/mol
LogP9.72
Rot. Bonds22

About 4-[[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]diazenyl]-N,N-dioctylaniline

4-[[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]diazenyl]-N,N-dioctylaniline (PubChem CID 165365332) has the molecular formula C36H58N6O2 and a molecular weight of 606.90 g/mol. Its IUPAC name is 4-[[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]diazenyl]-N,N-dioctylaniline.

Molecular Properties

Compound Name4-[[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]diazenyl]-N,N-dioctylaniline
PubChem CID165365332
Molecular FormulaC36H58N6O2
Molecular Weight606.90 g/mol
Exact Mass606.46
IUPAC Name4-[[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]diazenyl]-N,N-dioctylaniline
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(/N=N/c2ccc(CCCN3CCN(C)CC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C36H58N6O2/c1-4-6-8-10-12-14-25-41(26-15-13-11-9-7-5-2)34-21-19-33(20-22-34)37-38-35-23-18-32(31-36(35)42(43)44)17-16-24-40-29-27-39(3)28-30-40/h18-23,31H,4-17,24-30H2,1-3H3/b38-37+
InChIKeyOUOXNEJBBSGQAX-HEFFKOSUSA-N
XLogP9.72
TPSA77.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.90
LogP ≤ 59.72
H-Bond Donors ≤ 50
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'}

Analyze 4-[[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]diazenyl]-N,N-dioctylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-nitro-4-(3-piperazin-1-ylpropyl)phenyl]diazenyl]-N,N-dioctylaniline
CID 165365420
N-[4-[4-[(4-dodecyl-2-nitrophenyl)diazenyl]phenyl]butyl]-N-[(2-methylpropan-2-yl)oxy]formamide
CID 57020215
4-[3-(4-methylpiperazin-1-yl)propyl]-N,N-dipropylaniline
CID 170863447
N,N-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitroaniline
CID 170862646
4-[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]morpholine
CID 170863085
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
2-[(4-dodecyl-2-nitrophenyl)diazenyl]-4-methylphenol
CID 135708768
[2-fluoro-4-(4-pentylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 101069125
2-[N-butyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanol;ethane
CID 145172306
[2,3-difluoro-4-(4-heptylpiperazin-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 101069119
4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-3-nitrobenzonitrile
CID 71327840
4-[[4-[6-hydroxyhexyl(methyl)amino]phenyl]diazenyl]-3-nitrobenzenesulfonic acid
CID 101419095

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]diazenyl]-N,N-dioctylaniline?
The IUPAC name of 4-[[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]diazenyl]-N,N-dioctylaniline (CID 165365332) is 4-[[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]diazenyl]-N,N-dioctylaniline.
What is the SMILES notation for 4-[[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]diazenyl]-N,N-dioctylaniline?
The canonical SMILES for 4-[[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]diazenyl]-N,N-dioctylaniline is CCCCCCCCN(CCCCCCCC)c1ccc(/N=N/c2ccc(CCCN3CCN(C)CC3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]diazenyl]-N,N-dioctylaniline?
The InChIKey is OUOXNEJBBSGQAX-HEFFKOSUSA-N. The full InChI is InChI=1S/C36H58N6O2/c1-4-6-8-10-12-14-25-41(26-15-13-11-9-7-5-2)34-21-19-33(20-22-34)37-38-35-23-18-32(31-36(35)42(43)44)17-16-24-40-29-27-39(3)28-30-40/h18-23,31H,4-17,24-30H2,1-3H3/b38-37+.
What are the key properties of 4-[[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]diazenyl]-N,N-dioctylaniline?
4-[[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]diazenyl]-N,N-dioctylaniline has a molecular weight of 606.90 g/mol, XLogP of 9.72, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]diazenyl]-N,N-dioctylaniline is sourced from PubChem (CID 165365332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).