4-[(E)-2-(3-benzyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline bromide

C25H25BrN2S — CID 67572081

IUPAC4-[(E)-2-(3-benzyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline bromide
SMILESCc1ccc2c(c1)sc(/C=C/c1ccc(N(C)C)cc1)[n+]2Cc1ccccc1.[Br-]
InChIInChI=1S/C25H25N2S.BrH/c1-19-9-15-23-24(17-19)28-25(27(23)18-21-7-5-4-6-8-21)16-12-20-10-13-22(14-11-20)26(2)3;/h4-17H,18H2,1-3H3;1H/q+1;/p-1
InChIKeyYNVYEHFNUQWZMN-UHFFFAOYSA-M
MW465.46 g/mol
LogP2.79
Rot. Bonds5

About 4-[(E)-2-(3-benzyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline bromide

4-[(E)-2-(3-benzyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline bromide (PubChem CID 67572081) has the molecular formula C25H25BrN2S and a molecular weight of 465.46 g/mol. Its IUPAC name is 4-[(E)-2-(3-benzyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline bromide.

Molecular Properties

Compound Name4-[(E)-2-(3-benzyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline bromide
PubChem CID67572081
Molecular FormulaC25H25BrN2S
Molecular Weight465.46 g/mol
Exact Mass464.09
IUPAC Name4-[(E)-2-(3-benzyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline bromide
SMILESCc1ccc2c(c1)sc(/C=C/c1ccc(N(C)C)cc1)[n+]2Cc1ccccc1.[Br-]
InChIInChI=1S/C25H25N2S.BrH/c1-19-9-15-23-24(17-19)28-25(27(23)18-21-7-5-4-6-8-21)16-12-20-10-13-22(14-11-20)26(2)3;/h4-17H,18H2,1-3H3;1H/q+1;/p-1
InChIKeyYNVYEHFNUQWZMN-UHFFFAOYSA-M
XLogP2.79
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 54065591
N,N-dimethyl-4-[(E)-2-[3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
CID 57395970
N,N-dimethyl-4-[(E)-2-[3-[(2-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline bromide
CID 67570967
4-[(E)-2-[3-[5-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline dibromide
CID 24879409
3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[2-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]ethyl]-dimethylazanium
CID 122581188
3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[4-[3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]butyl]-dimethylazanium
CID 53233408
3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid
CID 74006978
4-[2-[3-[3-(dimethylamino)propyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 173408359
3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-[6-[3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium
CID 75984235
4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]butyl-[3-[4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]butyl-dimethylazaniumyl]propyl]-dimethylazanium
CID 177460089
4-[2-(1-benzylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline chloride
CID 142710987
N,N-dimethyl-4-[(E)-2-(3-octyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline
CID 58900947

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-benzyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline bromide?
The IUPAC name of 4-[(E)-2-(3-benzyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline bromide (CID 67572081) is 4-[(E)-2-(3-benzyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline bromide.
What is the SMILES notation for 4-[(E)-2-(3-benzyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline bromide?
The canonical SMILES for 4-[(E)-2-(3-benzyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline bromide is Cc1ccc2c(c1)sc(/C=C/c1ccc(N(C)C)cc1)[n+]2Cc1ccccc1.[Br-].
What is the InChIKey of 4-[(E)-2-(3-benzyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline bromide?
The InChIKey is YNVYEHFNUQWZMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25N2S.BrH/c1-19-9-15-23-24(17-19)28-25(27(23)18-21-7-5-4-6-8-21)16-12-20-10-13-22(14-11-20)26(2)3;/h4-17H,18H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-[(E)-2-(3-benzyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline bromide?
4-[(E)-2-(3-benzyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline bromide has a molecular weight of 465.46 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-benzyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline bromide is sourced from PubChem (CID 67572081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).