N-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline

C17H21N6S+ — CID 87796008

IUPACN-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline
SMILESCCN(CCc1[nH]cc[n+]1C)c1ccc(/N=N/c2nccs2)cc1
InChIInChI=1S/C17H20N6S/c1-3-23(11-8-16-18-9-12-22(16)2)15-6-4-14(5-7-15)20-21-17-19-10-13-24-17/h4-7,9-10,12-13H,3,8,11H2,1-2H3/p+1/b21-20+
InChIKeyPGVBWNJOQCAXPT-QZQOTICOSA-O
MW341.46 g/mol
LogP3.78
Rot. Bonds7

About N-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline

N-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline (PubChem CID 87796008) has the molecular formula C17H21N6S+ and a molecular weight of 341.46 g/mol. Its IUPAC name is N-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline.

Molecular Properties

Compound NameN-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline
PubChem CID87796008
Molecular FormulaC17H21N6S+
Molecular Weight341.46 g/mol
Exact Mass341.15
IUPAC NameN-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline
SMILESCCN(CCc1[nH]cc[n+]1C)c1ccc(/N=N/c2nccs2)cc1
InChIInChI=1S/C17H20N6S/c1-3-23(11-8-16-18-9-12-22(16)2)15-6-4-14(5-7-15)20-21-17-19-10-13-24-17/h4-7,9-10,12-13H,3,8,11H2,1-2H3/p+1/b21-20+
InChIKeyPGVBWNJOQCAXPT-QZQOTICOSA-O
XLogP3.78
TPSA60.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)diazenyl]aniline bromide
CID 87828876
2-[N-(2-hydroxyethyl)-4-(1,3-thiazol-2-yldiazenyl)anilino]ethyl-trimethylazanium iodide
CID 10161719
N-ethyl-3-methyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline
CID 87432848
zinc;bis(N,N-diethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline);tetrachloride
CID 138400967
N-ethyl-N-[2-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
CID 121364382
N-ethyl-N-[2-[2-[N-ethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]anilino]ethoxy]ethyl]-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;tetrachlorozinc(2-)
CID 130422079
N,N-diethyl-4-[[4-(pyridin-4-yldiazenyl)phenyl]diazenyl]aniline
CID 153313292
4-[[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline
CID 168747254
(2,5-dihydroxypyrrol-1-yl) 3-[N-methyl-4-(1,3-thiazol-2-yldiazenyl)anilino]propanoate
CID 90768542
zinc;bis(4-[(1,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline);tetrachloride
CID 170840934
N-ethyl-4-[(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-propylaniline
CID 58601753
zinc;4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline;chloride
CID 21123925

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline?
The IUPAC name of N-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline (CID 87796008) is N-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline.
What is the SMILES notation for N-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline?
The canonical SMILES for N-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline is CCN(CCc1[nH]cc[n+]1C)c1ccc(/N=N/c2nccs2)cc1.
What is the InChIKey of N-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline?
The InChIKey is PGVBWNJOQCAXPT-QZQOTICOSA-O. The full InChI is InChI=1S/C17H20N6S/c1-3-23(11-8-16-18-9-12-22(16)2)15-6-4-14(5-7-15)20-21-17-19-10-13-24-17/h4-7,9-10,12-13H,3,8,11H2,1-2H3/p+1/b21-20+.
What are the key properties of N-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline?
N-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline has a molecular weight of 341.46 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline is sourced from PubChem (CID 87796008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).