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

C25H25BrN4S — CID 87674180

IUPACN,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide
SMILESCc1c[n+](C)c(/N=N/c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)s1.[Br-]
InChIInChI=1S/C25H25N4S.BrH/c1-20-17-28(2)25(30-20)27-26-23-13-15-24(16-14-23)29(18-21-9-5-3-6-10-21)19-22-11-7-4-8-12-22;/h3-17H,18-19H2,1-2H3;1H/q+1;/p-1
InChIKeyQWXXVEXNPPSWMC-UHFFFAOYSA-M
MW493.47 g/mol
LogP3.51
Rot. Bonds7

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

N,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide (PubChem CID 87674180) has the molecular formula C25H25BrN4S and a molecular weight of 493.47 g/mol. Its IUPAC name is N,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide.

Molecular Properties

Compound NameN,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide
PubChem CID87674180
Molecular FormulaC25H25BrN4S
Molecular Weight493.47 g/mol
Exact Mass492.10
IUPAC NameN,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide
SMILESCc1c[n+](C)c(/N=N/c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)s1.[Br-]
InChIInChI=1S/C25H25N4S.BrH/c1-20-17-28(2)25(30-20)27-26-23-13-15-24(16-14-23)29(18-21-9-5-3-6-10-21)19-22-11-7-4-8-12-22;/h3-17H,18-19H2,1-2H3;1H/q+1;/p-1
InChIKeyQWXXVEXNPPSWMC-UHFFFAOYSA-M
XLogP3.51
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.47
LogP ≤ 53.51
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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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide?
The IUPAC name of N,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide (CID 87674180) is N,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide.
What is the SMILES notation for N,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide?
The canonical SMILES for N,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide is Cc1c[n+](C)c(/N=N/c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)s1.[Br-].
What is the InChIKey of N,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide?
The InChIKey is QWXXVEXNPPSWMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25N4S.BrH/c1-20-17-28(2)25(30-20)27-26-23-13-15-24(16-14-23)29(18-21-9-5-3-6-10-21)19-22-11-7-4-8-12-22;/h3-17H,18-19H2,1-2H3;1H/q+1;/p-1.
What are the key properties of N,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide?
N,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide has a molecular weight of 493.47 g/mol, XLogP of 3.51, 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-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline bromide is sourced from PubChem (CID 87674180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).