N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide

C18H19BrN4S — CID 87610334

IUPACN-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide
SMILESCc1c[n+](C)c(/N=N/c2ccc(NCc3ccccc3)cc2)s1.[Br-]
InChIInChI=1S/C18H18N4S.BrH/c1-14-13-22(2)18(23-14)21-20-17-10-8-16(9-11-17)19-12-15-6-4-3-5-7-15;/h3-11,13H,12H2,1-2H3;1H
InChIKeyRWPKEMKTAXXZRJ-UHFFFAOYSA-N
MW403.35 g/mol
LogP1.91
Rot. Bonds5

About N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide

N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide (PubChem CID 87610334) has the molecular formula C18H19BrN4S and a molecular weight of 403.35 g/mol. Its IUPAC name is N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide.

Molecular Properties

Compound NameN-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide
PubChem CID87610334
Molecular FormulaC18H19BrN4S
Molecular Weight403.35 g/mol
Exact Mass402.05
IUPAC NameN-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide
SMILESCc1c[n+](C)c(/N=N/c2ccc(NCc3ccccc3)cc2)s1.[Br-]
InChIInChI=1S/C18H18N4S.BrH/c1-14-13-22(2)18(23-14)21-20-17-10-8-16(9-11-17)19-12-15-6-4-3-5-7-15;/h3-11,13H,12H2,1-2H3;1H
InChIKeyRWPKEMKTAXXZRJ-UHFFFAOYSA-N
XLogP1.91
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide
CID 87611381
N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline
CID 87610309
N,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide
CID 87674180
N,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline chloride
CID 87674519
1-N,2-N-dibenzyl-3-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]benzene-1,2-diamine
CID 68877499
N-benzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate
CID 87610510
N-benzyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate
CID 87610039
N,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate
CID 87676353
N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline;methyl sulfate
CID 87610602
(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(4-morpholin-4-ylphenyl)diazene
CID 121366200
N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline bromide
CID 87610265
N-benzyl-4-[(3,3-dimethyl-1,2-dihydroimidazol-3-ium-2-yl)diazenyl]aniline chloride
CID 87823141

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide?
The IUPAC name of N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide (CID 87610334) is N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide.
What is the SMILES notation for N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide?
The canonical SMILES for N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide is Cc1c[n+](C)c(/N=N/c2ccc(NCc3ccccc3)cc2)s1.[Br-].
What is the InChIKey of N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide?
The InChIKey is RWPKEMKTAXXZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4S.BrH/c1-14-13-22(2)18(23-14)21-20-17-10-8-16(9-11-17)19-12-15-6-4-3-5-7-15;/h3-11,13H,12H2,1-2H3;1H.
What are the key properties of N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide?
N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide has a molecular weight of 403.35 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide is sourced from PubChem (CID 87610334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).