[2-[4-[[4-(butanoylamino)phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium

C24H34N5O2+ — CID 44604482

IUPAC[2-[4-[[4-(butanoylamino)phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium
SMILESCCCC(=O)Nc1ccc(/N=N/c2ccc(NC(=O)C[N+](CC)(CC)CC)cc2)cc1
InChIInChI=1S/C24H33N5O2/c1-5-9-23(30)25-19-10-14-21(15-11-19)27-28-22-16-12-20(13-17-22)26-24(31)18-29(6-2,7-3)8-4/h10-17H,5-9,18H2,1-4H3,(H-,25,26,27,28,30,31)/p+1
InChIKeyJHKLBTAXOVUKCX-UHFFFAOYSA-O
MW424.57 g/mol
LogP5.66
Rot. Bonds11

About [2-[4-[[4-(butanoylamino)phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium

[2-[4-[[4-(butanoylamino)phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium (PubChem CID 44604482) has the molecular formula C24H34N5O2+ and a molecular weight of 424.57 g/mol. Its IUPAC name is [2-[4-[[4-(butanoylamino)phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium.

Molecular Properties

Compound Name[2-[4-[[4-(butanoylamino)phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium
PubChem CID44604482
Molecular FormulaC24H34N5O2+
Molecular Weight424.57 g/mol
Exact Mass424.27
IUPAC Name[2-[4-[[4-(butanoylamino)phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium
SMILESCCCC(=O)Nc1ccc(/N=N/c2ccc(NC(=O)C[N+](CC)(CC)CC)cc2)cc1
InChIInChI=1S/C24H33N5O2/c1-5-9-23(30)25-19-10-14-21(15-11-19)27-28-22-16-12-20(13-17-22)26-24(31)18-29(6-2,7-3)8-4/h10-17H,5-9,18H2,1-4H3,(H-,25,26,27,28,30,31)/p+1
InChIKeyJHKLBTAXOVUKCX-UHFFFAOYSA-O
XLogP5.66
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

triethyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium formate
CID 44604568
[2-[3,5-dimethyl-4-[[4-[[2-(triethylazaniumyl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium
CID 71473692
N-[4-(butanoylamino)phenyl]butanamide;ethane
CID 166169399
methyl N-[4-(butanoylamino)phenyl]carbamate
CID 47251296
N-[3-(butanoylamino)-4-phenyldiazenylphenyl]butanamide
CID 4526974
methyl N'-[4-(butanoylamino)phenyl]-N-cyanocarbamimidothioate
CID 169363160
2-chloro-N-[4-[[4-[(2-chloroacetyl)amino]phenyl]diazenyl]phenyl]acetamide
CID 86022306
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-triethylazanium
CID 2379667
N-(4-formylphenyl)butanamide
CID 14471017
ethane;N-(4-methylphenyl)butanamide;molecular hydrogen
CID 155712374
N-[4-[[2-(diethylamino)acetyl]amino]phenyl]butanamide
CID 54813705
N-(4-butoxyphenyl)butanamide
CID 4939679

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[4-(butanoylamino)phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium?
The IUPAC name of [2-[4-[[4-(butanoylamino)phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium (CID 44604482) is [2-[4-[[4-(butanoylamino)phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium.
What is the SMILES notation for [2-[4-[[4-(butanoylamino)phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium?
The canonical SMILES for [2-[4-[[4-(butanoylamino)phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium is CCCC(=O)Nc1ccc(/N=N/c2ccc(NC(=O)C[N+](CC)(CC)CC)cc2)cc1.
What is the InChIKey of [2-[4-[[4-(butanoylamino)phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium?
The InChIKey is JHKLBTAXOVUKCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H33N5O2/c1-5-9-23(30)25-19-10-14-21(15-11-19)27-28-22-16-12-20(13-17-22)26-24(31)18-29(6-2,7-3)8-4/h10-17H,5-9,18H2,1-4H3,(H-,25,26,27,28,30,31)/p+1.
What are the key properties of [2-[4-[[4-(butanoylamino)phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium?
[2-[4-[[4-(butanoylamino)phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium has a molecular weight of 424.57 g/mol, XLogP of 5.66, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[4-(butanoylamino)phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium is sourced from PubChem (CID 44604482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).