N,N-dibenzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline

C26H27N4S+ — CID 87674006

IUPACN,N-dibenzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
SMILESCc1sc(/N=N/c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)[n+](C)c1C
InChIInChI=1S/C26H27N4S/c1-20-21(2)31-26(29(20)3)28-27-24-14-16-25(17-15-24)30(18-22-10-6-4-7-11-22)19-23-12-8-5-9-13-23/h4-17H,18-19H2,1-3H3/q+1
InChIKeyFCRUGNJDIZCGPY-UHFFFAOYSA-N
MW427.60 g/mol
LogP6.81
Rot. Bonds7

About N,N-dibenzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline

N,N-dibenzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline (PubChem CID 87674006) has the molecular formula C26H27N4S+ and a molecular weight of 427.60 g/mol. Its IUPAC name is N,N-dibenzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline.

Molecular Properties

Compound NameN,N-dibenzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
PubChem CID87674006
Molecular FormulaC26H27N4S+
Molecular Weight427.60 g/mol
Exact Mass427.20
IUPAC NameN,N-dibenzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
SMILESCc1sc(/N=N/c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)[n+](C)c1C
InChIInChI=1S/C26H27N4S/c1-20-21(2)31-26(29(20)3)28-27-24-14-16-25(17-15-24)30(18-22-10-6-4-7-11-22)19-23-12-8-5-9-13-23/h4-17H,18-19H2,1-3H3/q+1
InChIKeyFCRUGNJDIZCGPY-UHFFFAOYSA-N
XLogP6.81
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.60
LogP ≤ 56.81
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

3-benzyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine chloride
CID 12006221
N-[(E)-2-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N-methylaniline
CID 45488776
N-benzyl-N,5-diphenyl-1,3-thiazol-2-amine
CID 54581035
N,N-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)iminomethyl]aniline
CID 330292
4-[(Z)-(4,5-dimethyl-1,3-thiazol-2-yl)iminomethyl]-N,N-dimethylaniline
CID 5786675
1-(5-Methyl-4-phenyl-thiazol-2-yl)-2,3-diphenyl-guanidine
CID 297126
N,N-diethyl-N'-(4-phenyl-1,3-thiazol-2-yl)-1,4-benzenediamine hydrobromide
CID 697289
(3-Hexyl-4-phenyl(1,3-thiazol-2-yl))phenylamine
CID 2830214
Thiazolium, 3-methyl-2-[2-[4-[methyl(phenylmethyl)amino]phenyl]diazenyl]-, chloride (1:1)
CID 175172
N-[4-(dimethylamino)benzylidene]-N-(4-phenyl-1,3-thiazol-2-yl)amine
CID 9555402
4-Phenyl-5-[3-(4-phenylpiperazin-1-yl)propyl]-1,3-thiazol-2-amine
CID 14857725
4-methyl-N-phenyl-5-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,3-thiazol-2-amine
CID 44209802

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
The IUPAC name of N,N-dibenzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline (CID 87674006) is N,N-dibenzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline.
What is the SMILES notation for N,N-dibenzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
The canonical SMILES for N,N-dibenzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline is Cc1sc(/N=N/c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)[n+](C)c1C.
What is the InChIKey of N,N-dibenzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
The InChIKey is FCRUGNJDIZCGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N4S/c1-20-21(2)31-26(29(20)3)28-27-24-14-16-25(17-15-24)30(18-22-10-6-4-7-11-22)19-23-12-8-5-9-13-23/h4-17H,18-19H2,1-3H3/q+1.
What are the key properties of N,N-dibenzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline?
N,N-dibenzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline has a molecular weight of 427.60 g/mol, XLogP of 6.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline is sourced from PubChem (CID 87674006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).