N-[3-(octadecanoylamino)-4-phenyldiazenylphenyl]octadecanamide

C48H80N4O2 — CID 71404813

IUPACN-[3-(octadecanoylamino)-4-phenyldiazenylphenyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(/N=N/c2ccccc2)c(NC(=O)CCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C48H80N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-47(53)49-44-40-41-45(52-51-43-36-32-31-33-37-43)46(42-44)50-48(54)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33,36-37,40-42H,3-30,34-35,38-39H2,1-2H3,(H,49,53)(H,50,54)/b52-51+
InChIKeyDGFARCGCPZOVOC-WYYOLBRMSA-N
MW745.19 g/mol
LogP16.50
Rot. Bonds36

About N-[3-(octadecanoylamino)-4-phenyldiazenylphenyl]octadecanamide

N-[3-(octadecanoylamino)-4-phenyldiazenylphenyl]octadecanamide (PubChem CID 71404813) has the molecular formula C48H80N4O2 and a molecular weight of 745.19 g/mol. Its IUPAC name is N-[3-(octadecanoylamino)-4-phenyldiazenylphenyl]octadecanamide.

Molecular Properties

Compound NameN-[3-(octadecanoylamino)-4-phenyldiazenylphenyl]octadecanamide
PubChem CID71404813
Molecular FormulaC48H80N4O2
Molecular Weight745.19 g/mol
Exact Mass744.63
IUPAC NameN-[3-(octadecanoylamino)-4-phenyldiazenylphenyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(/N=N/c2ccccc2)c(NC(=O)CCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C48H80N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-47(53)49-44-40-41-45(52-51-43-36-32-31-33-37-43)46(42-44)50-48(54)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33,36-37,40-42H,3-30,34-35,38-39H2,1-2H3,(H,49,53)(H,50,54)/b52-51+
InChIKeyDGFARCGCPZOVOC-WYYOLBRMSA-N
XLogP16.50
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.19
LogP ≤ 516.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[3-(octanoylamino)-4-phenyldiazenylphenyl]octanamide
CID 5050785
N-[3-(decanoylamino)-4-phenyldiazenylphenyl]decanamide
CID 3615638
N-[3-(butanoylamino)-4-phenyldiazenylphenyl]butanamide
CID 4526974
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N-[4-fluoro-3-[(2-phenylacetyl)amino]phenyl]pentanamide
CID 87006947
N-[4-nitro-3-(octanoylamino)phenyl]octanamide
CID 3518241
N-(3-isocyanatophenyl)octadecanamide
CID 71334473
N-[4-[(E)-2-phenylethenyl]phenyl]dodecanamide
CID 127035783
N-[4-(heptanoylamino)phenyl]benzamide
CID 54789055
N-(5-acetamido-2-chlorophenyl)octanamide
CID 60538690

Frequently Asked Questions

What is the IUPAC name of N-[3-(octadecanoylamino)-4-phenyldiazenylphenyl]octadecanamide?
The IUPAC name of N-[3-(octadecanoylamino)-4-phenyldiazenylphenyl]octadecanamide (CID 71404813) is N-[3-(octadecanoylamino)-4-phenyldiazenylphenyl]octadecanamide.
What is the SMILES notation for N-[3-(octadecanoylamino)-4-phenyldiazenylphenyl]octadecanamide?
The canonical SMILES for N-[3-(octadecanoylamino)-4-phenyldiazenylphenyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(/N=N/c2ccccc2)c(NC(=O)CCCCCCCCCCCCCCCCC)c1.
What is the InChIKey of N-[3-(octadecanoylamino)-4-phenyldiazenylphenyl]octadecanamide?
The InChIKey is DGFARCGCPZOVOC-WYYOLBRMSA-N. The full InChI is InChI=1S/C48H80N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-47(53)49-44-40-41-45(52-51-43-36-32-31-33-37-43)46(42-44)50-48(54)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33,36-37,40-42H,3-30,34-35,38-39H2,1-2H3,(H,49,53)(H,50,54)/b52-51+.
What are the key properties of N-[3-(octadecanoylamino)-4-phenyldiazenylphenyl]octadecanamide?
N-[3-(octadecanoylamino)-4-phenyldiazenylphenyl]octadecanamide has a molecular weight of 745.19 g/mol, XLogP of 16.50, 36 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(octadecanoylamino)-4-phenyldiazenylphenyl]octadecanamide is sourced from PubChem (CID 71404813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).