4-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline

C21H25N2S+ — CID 39935257

IUPAC4-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCCCC[n+]1c(/C=C/c2ccc(N(C)C)cc2)sc2ccccc21
InChIInChI=1S/C21H25N2S/c1-4-5-16-23-19-8-6-7-9-20(19)24-21(23)15-12-17-10-13-18(14-11-17)22(2)3/h6-15H,4-5,16H2,1-3H3/q+1
InChIKeyPQWSKDUGGYGQND-UHFFFAOYSA-N
MW337.51 g/mol
LogP5.23
Rot. Bonds6

About 4-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline

4-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline (PubChem CID 39935257) has the molecular formula C21H25N2S+ and a molecular weight of 337.51 g/mol. Its IUPAC name is 4-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
PubChem CID39935257
Molecular FormulaC21H25N2S+
Molecular Weight337.51 g/mol
Exact Mass337.17
IUPAC Name4-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCCCC[n+]1c(/C=C/c2ccc(N(C)C)cc2)sc2ccccc21
InChIInChI=1S/C21H25N2S/c1-4-5-16-23-19-8-6-7-9-20(19)24-21(23)15-12-17-10-13-18(14-11-17)22(2)3/h6-15H,4-5,16H2,1-3H3/q+1
InChIKeyPQWSKDUGGYGQND-UHFFFAOYSA-N
XLogP5.23
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 55.23
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-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline (CID 39935257) is 4-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline is CCCC[n+]1c(/C=C/c2ccc(N(C)C)cc2)sc2ccccc21.
What is the InChIKey of 4-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The InChIKey is PQWSKDUGGYGQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N2S/c1-4-5-16-23-19-8-6-7-9-20(19)24-21(23)15-12-17-10-13-18(14-11-17)22(2)3/h6-15H,4-5,16H2,1-3H3/q+1.
What are the key properties of 4-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
4-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline has a molecular weight of 337.51 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 39935257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).