4-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]butyl-triethylazanium

C26H37N6S+ — CID 118088169

IUPAC4-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]butyl-triethylazanium
SMILESCCN(CCCC[N+](CC)(CC)CC)c1ccc(/N=N/c2sc(C#N)c(C)c2C#N)c(C)c1
InChIInChI=1S/C26H37N6S/c1-7-31(15-11-12-16-32(8-2,9-3)10-4)22-13-14-24(20(5)17-22)29-30-26-23(18-27)21(6)25(19-28)33-26/h13-14,17H,7-12,15-16H2,1-6H3/q+1/b30-29+
InChIKeyJXTOTKGVUSXORT-QVIHXGFCSA-N
MW465.69 g/mol
LogP7.01
Rot. Bonds12

About 4-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]butyl-triethylazanium

4-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]butyl-triethylazanium (PubChem CID 118088169) has the molecular formula C26H37N6S+ and a molecular weight of 465.69 g/mol. Its IUPAC name is 4-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]butyl-triethylazanium.

Molecular Properties

Compound Name4-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]butyl-triethylazanium
PubChem CID118088169
Molecular FormulaC26H37N6S+
Molecular Weight465.69 g/mol
Exact Mass465.28
IUPAC Name4-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]butyl-triethylazanium
SMILESCCN(CCCC[N+](CC)(CC)CC)c1ccc(/N=N/c2sc(C#N)c(C)c2C#N)c(C)c1
InChIInChI=1S/C26H37N6S/c1-7-31(15-11-12-16-32(8-2,9-3)10-4)22-13-14-24(20(5)17-22)29-30-26-23(18-27)21(6)25(19-28)33-26/h13-14,17H,7-12,15-16H2,1-6H3/q+1/b30-29+
InChIKeyJXTOTKGVUSXORT-QVIHXGFCSA-N
XLogP7.01
TPSA75.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.69
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[3-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-2-hydroxypropyl]-ethyl-dimethylazanium
CID 118198118
5-[[4-[hexyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile
CID 147985048
2-amino-5-isocyano-4-methylthiophene-3-carbonitrile;2-[2-[2-[2-[2-[4-[(3-cyano-5-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-triethylazanium
CID 169426464
5-[[4-[2-(2-hydroxyethoxy)ethyl-[2-(2-propoxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile
CID 160775583
2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium
CID 87850328
2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-ethyl-dimethylazanium
CID 87849786
butyl-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-dimethylazanium
CID 87850296
2-[2-[2-[2-[2-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-oxopentanoate
CID 89282988
4-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-ethyl-3-methylanilino]butanoate
CID 20846238
5-[[4-[ethyl-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]amino]-2-methylphenyl]diazenyl]-4-isocyano-3-methylthiophene-2-carbonitrile
CID 87849830
N-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-3-methylphenyl]-2-methylprop-2-enamide
CID 91319037
2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 148534874

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]butyl-triethylazanium?
The IUPAC name of 4-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]butyl-triethylazanium (CID 118088169) is 4-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]butyl-triethylazanium.
What is the SMILES notation for 4-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]butyl-triethylazanium?
The canonical SMILES for 4-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]butyl-triethylazanium is CCN(CCCC[N+](CC)(CC)CC)c1ccc(/N=N/c2sc(C#N)c(C)c2C#N)c(C)c1.
What is the InChIKey of 4-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]butyl-triethylazanium?
The InChIKey is JXTOTKGVUSXORT-QVIHXGFCSA-N. The full InChI is InChI=1S/C26H37N6S/c1-7-31(15-11-12-16-32(8-2,9-3)10-4)22-13-14-24(20(5)17-22)29-30-26-23(18-27)21(6)25(19-28)33-26/h13-14,17H,7-12,15-16H2,1-6H3/q+1/b30-29+.
What are the key properties of 4-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]butyl-triethylazanium?
4-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]butyl-triethylazanium has a molecular weight of 465.69 g/mol, XLogP of 7.01, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]butyl-triethylazanium is sourced from PubChem (CID 118088169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).