N-benzyl-N-(2-methoxyethyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline

C20H23N4OS+ — CID 59207758

IUPACN-benzyl-N-(2-methoxyethyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
SMILESCOCCN(Cc1ccccc1)c1ccc(/N=N/c2scc[n+]2C)cc1
InChIInChI=1S/C20H23N4OS/c1-23-13-15-26-20(23)22-21-18-8-10-19(11-9-18)24(12-14-25-2)16-17-6-4-3-5-7-17/h3-11,13,15H,12,14,16H2,1-2H3/q+1
InChIKeyXPMOXUBWOBYFRU-UHFFFAOYSA-N
MW367.50 g/mol
LogP4.64
Rot. Bonds8

About N-benzyl-N-(2-methoxyethyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline

N-benzyl-N-(2-methoxyethyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline (PubChem CID 59207758) has the molecular formula C20H23N4OS+ and a molecular weight of 367.50 g/mol. Its IUPAC name is N-benzyl-N-(2-methoxyethyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline.

Molecular Properties

Compound NameN-benzyl-N-(2-methoxyethyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
PubChem CID59207758
Molecular FormulaC20H23N4OS+
Molecular Weight367.50 g/mol
Exact Mass367.16
IUPAC NameN-benzyl-N-(2-methoxyethyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
SMILESCOCCN(Cc1ccccc1)c1ccc(/N=N/c2scc[n+]2C)cc1
InChIInChI=1S/C20H23N4OS/c1-23-13-15-26-20(23)22-21-18-8-10-19(11-9-18)24(12-14-25-2)16-17-6-4-3-5-7-17/h3-11,13,15H,12,14,16H2,1-2H3/q+1
InChIKeyXPMOXUBWOBYFRU-UHFFFAOYSA-N
XLogP4.64
TPSA41.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 54.64
H-Bond Donors ≤ 50
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

Benzenamine, N,N-dimethyl-4-(2-thiazolylazo)-
CID 298444
Thiazolium, 3-methyl-2-[2-[4-[methyl(phenylmethyl)amino]phenyl]diazenyl]-, methyl sulfate (1:1)
CID 172727
Benzenamine, N,N-diethyl-4-(2-(2-thiazolyl)diazenyl)-
CID 104065
Thiazolium, 3-methyl-2-[2-[4-[methyl(phenylmethyl)amino]phenyl]diazenyl]-, chloride (1:1)
CID 175172
N-benzyl-N-phenyl-1,3-thiazol-2-amine
CID 66835487
Benzenamine, N,N-diethyl-3-methyl-4-(2-thiazolylazo)-
CID 116815
N-benzyl-N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
CID 172728
N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-phenylaniline
CID 16205154
2-{[4-(Diethylamino)phenyl]diazenyl}-3-methyl-1,3-thiazol-3-ium
CID 73556054
3-[2-[[4-[Benzyl(cyclohexyl)amino]phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propanamide
CID 6455073
3-Methyl-2-((p-(N-methylanilino)phenyl)azo)thiazolium methyl sulphate
CID 16205153
3-Methyl-2-((p-(N-methylanilino)phenyl)azo)thiazolium hydroxide
CID 16205888

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-methoxyethyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
The IUPAC name of N-benzyl-N-(2-methoxyethyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline (CID 59207758) is N-benzyl-N-(2-methoxyethyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline.
What is the SMILES notation for N-benzyl-N-(2-methoxyethyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
The canonical SMILES for N-benzyl-N-(2-methoxyethyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline is COCCN(Cc1ccccc1)c1ccc(/N=N/c2scc[n+]2C)cc1.
What is the InChIKey of N-benzyl-N-(2-methoxyethyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
The InChIKey is XPMOXUBWOBYFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N4OS/c1-23-13-15-26-20(23)22-21-18-8-10-19(11-9-18)24(12-14-25-2)16-17-6-4-3-5-7-17/h3-11,13,15H,12,14,16H2,1-2H3/q+1.
What are the key properties of N-benzyl-N-(2-methoxyethyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
N-benzyl-N-(2-methoxyethyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline has a molecular weight of 367.50 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-methoxyethyl)-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline is sourced from PubChem (CID 59207758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).