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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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).