N-ethyl-4-[(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-propylaniline

C21H25N4S+ — CID 58601753

IUPACN-ethyl-4-[(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-propylaniline
SMILESCCCN(CC)c1ccc(/N=N/c2scc(-c3ccccc3)[n+]2C)cc1
InChIInChI=1S/C21H25N4S/c1-4-15-25(5-2)19-13-11-18(12-14-19)22-23-21-24(3)20(16-26-21)17-9-7-6-8-10-17/h6-14,16H,4-5,15H2,1-3H3/q+1
InChIKeyYJHKYYZUXQZYQO-UHFFFAOYSA-N
MW365.53 g/mol
LogP5.89
Rot. Bonds7

About N-ethyl-4-[(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-propylaniline

N-ethyl-4-[(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-propylaniline (PubChem CID 58601753) has the molecular formula C21H25N4S+ and a molecular weight of 365.53 g/mol. Its IUPAC name is N-ethyl-4-[(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-propylaniline.

Molecular Properties

Compound NameN-ethyl-4-[(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-propylaniline
PubChem CID58601753
Molecular FormulaC21H25N4S+
Molecular Weight365.53 g/mol
Exact Mass365.18
IUPAC NameN-ethyl-4-[(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-propylaniline
SMILESCCCN(CC)c1ccc(/N=N/c2scc(-c3ccccc3)[n+]2C)cc1
InChIInChI=1S/C21H25N4S/c1-4-15-25(5-2)19-13-11-18(12-14-19)22-23-21-24(3)20(16-26-21)17-9-7-6-8-10-17/h6-14,16H,4-5,15H2,1-3H3/q+1
InChIKeyYJHKYYZUXQZYQO-UHFFFAOYSA-N
XLogP5.89
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.53
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[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-benzyl-4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline
CID 87610236
zinc;bis(N,N-diethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline);tetrachloride
CID 138400967
(N-ethyl-4-phenyldiazenylanilino)methanol
CID 59882366
bis[2-[N-ethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate
CID 90355897
N-(2-diphenylphosphanylethyl)-N-ethyl-4-phenyldiazenylaniline
CID 102500978
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-dibenzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
CID 87674006
2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol
CID 102049909
2-[N-ethyl-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)diazenyl]anilino]ethanol
CID 136678232
2-[[4-(diethylamino)phenyl]diazenyl]benzoic acid iodide
CID 20831759
N,N-dipropylaniline;ethane
CID 142135231

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-propylaniline?
The IUPAC name of N-ethyl-4-[(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-propylaniline (CID 58601753) is N-ethyl-4-[(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-propylaniline.
What is the SMILES notation for N-ethyl-4-[(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-propylaniline?
The canonical SMILES for N-ethyl-4-[(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-propylaniline is CCCN(CC)c1ccc(/N=N/c2scc(-c3ccccc3)[n+]2C)cc1.
What is the InChIKey of N-ethyl-4-[(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-propylaniline?
The InChIKey is YJHKYYZUXQZYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N4S/c1-4-15-25(5-2)19-13-11-18(12-14-19)22-23-21-24(3)20(16-26-21)17-9-7-6-8-10-17/h6-14,16H,4-5,15H2,1-3H3/q+1.
What are the key properties of N-ethyl-4-[(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-propylaniline?
N-ethyl-4-[(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-propylaniline has a molecular weight of 365.53 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-propylaniline is sourced from PubChem (CID 58601753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).