N-[4-[[4-[butyl(hexyl)amino]phenyl]diazenyl]phenyl]-4-dodecylbenzamide

C41H60N4O — CID 71322289

IUPACN-[4-[[4-[butyl(hexyl)amino]phenyl]diazenyl]phenyl]-4-dodecylbenzamide
SMILESCCCCCCCCCCCCc1ccc(C(=O)Nc2ccc(/N=N/c3ccc(N(CCCC)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C41H60N4O/c1-4-7-10-12-13-14-15-16-17-18-20-35-21-23-36(24-22-35)41(46)42-37-25-27-38(28-26-37)43-44-39-29-31-40(32-30-39)45(33-9-6-3)34-19-11-8-5-2/h21-32H,4-20,33-34H2,1-3H3,(H,42,46)/b44-43+
InChIKeyZNTYHABNEWDICH-VGFSZAGXSA-N
MW624.96 g/mol
LogP13.00
Rot. Bonds24

About N-[4-[[4-[butyl(hexyl)amino]phenyl]diazenyl]phenyl]-4-dodecylbenzamide

N-[4-[[4-[butyl(hexyl)amino]phenyl]diazenyl]phenyl]-4-dodecylbenzamide (PubChem CID 71322289) has the molecular formula C41H60N4O and a molecular weight of 624.96 g/mol. Its IUPAC name is N-[4-[[4-[butyl(hexyl)amino]phenyl]diazenyl]phenyl]-4-dodecylbenzamide.

Molecular Properties

Compound NameN-[4-[[4-[butyl(hexyl)amino]phenyl]diazenyl]phenyl]-4-dodecylbenzamide
PubChem CID71322289
Molecular FormulaC41H60N4O
Molecular Weight624.96 g/mol
Exact Mass624.48
IUPAC NameN-[4-[[4-[butyl(hexyl)amino]phenyl]diazenyl]phenyl]-4-dodecylbenzamide
SMILESCCCCCCCCCCCCc1ccc(C(=O)Nc2ccc(/N=N/c3ccc(N(CCCC)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C41H60N4O/c1-4-7-10-12-13-14-15-16-17-18-20-35-21-23-36(24-22-35)41(46)42-37-25-27-38(28-26-37)43-44-39-29-31-40(32-30-39)45(33-9-6-3)34-19-11-8-5-2/h21-32H,4-20,33-34H2,1-3H3,(H,42,46)/b44-43+
InChIKeyZNTYHABNEWDICH-VGFSZAGXSA-N
XLogP13.00
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.96
LogP ≤ 513.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-(4-ethylphenyl)-4-pentylbenzamide
CID 142206594
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-4-heptylbenzamide
CID 143018159
N,4-dibutyl-N-octylaniline
CID 175203597
4-N-butyl-1-N-(4-ethylphenyl)-4-N-methylbenzene-1,4-dicarboxamide
CID 109048817
bis(4-decylphenyl)diazene
CID 71359462
4-[(4-bromophenyl)diazenyl]-N-butyl-N-hexylaniline
CID 169054222
N-[4-[[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-4-octylbenzamide
CID 67188920
5-amino-N-(4-octylphenyl)furan-2-carboxamide
CID 142608726
6-oxo-N-(4-pentylphenyl)-1H-pyridine-3-carboxamide
CID 60630583
4-acetamido-N-[4-[(4-acetamidophenyl)diazenyl]phenyl]benzamide
CID 130360401
[4-[(4-icosylphenyl)diazenyl]phenyl] 4-pentylbenzoate
CID 102425089
4-butyl-N-(4-methylphenyl)benzamide;prop-1-ene
CID 142028227

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[butyl(hexyl)amino]phenyl]diazenyl]phenyl]-4-dodecylbenzamide?
The IUPAC name of N-[4-[[4-[butyl(hexyl)amino]phenyl]diazenyl]phenyl]-4-dodecylbenzamide (CID 71322289) is N-[4-[[4-[butyl(hexyl)amino]phenyl]diazenyl]phenyl]-4-dodecylbenzamide.
What is the SMILES notation for N-[4-[[4-[butyl(hexyl)amino]phenyl]diazenyl]phenyl]-4-dodecylbenzamide?
The canonical SMILES for N-[4-[[4-[butyl(hexyl)amino]phenyl]diazenyl]phenyl]-4-dodecylbenzamide is CCCCCCCCCCCCc1ccc(C(=O)Nc2ccc(/N=N/c3ccc(N(CCCC)CCCCCC)cc3)cc2)cc1.
What is the InChIKey of N-[4-[[4-[butyl(hexyl)amino]phenyl]diazenyl]phenyl]-4-dodecylbenzamide?
The InChIKey is ZNTYHABNEWDICH-VGFSZAGXSA-N. The full InChI is InChI=1S/C41H60N4O/c1-4-7-10-12-13-14-15-16-17-18-20-35-21-23-36(24-22-35)41(46)42-37-25-27-38(28-26-37)43-44-39-29-31-40(32-30-39)45(33-9-6-3)34-19-11-8-5-2/h21-32H,4-20,33-34H2,1-3H3,(H,42,46)/b44-43+.
What are the key properties of N-[4-[[4-[butyl(hexyl)amino]phenyl]diazenyl]phenyl]-4-dodecylbenzamide?
N-[4-[[4-[butyl(hexyl)amino]phenyl]diazenyl]phenyl]-4-dodecylbenzamide has a molecular weight of 624.96 g/mol, XLogP of 13.00, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[butyl(hexyl)amino]phenyl]diazenyl]phenyl]-4-dodecylbenzamide is sourced from PubChem (CID 71322289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).