4-[(E)-2-(5,6-dibenzyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline

C32H31N2S+ — CID 57392558

IUPAC4-[(E)-2-(5,6-dibenzyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2sc3cc(Cc4ccccc4)c(Cc4ccccc4)cc3[n+]2C)cc1
InChIInChI=1S/C32H31N2S/c1-33(2)29-17-14-24(15-18-29)16-19-32-34(3)30-22-27(20-25-10-6-4-7-11-25)28(23-31(30)35-32)21-26-12-8-5-9-13-26/h4-19,22-23H,20-21H2,1-3H3/q+1
InChIKeyQYVREXSLZQLWTA-UHFFFAOYSA-N
MW475.68 g/mol
LogP7.14
Rot. Bonds7

About 4-[(E)-2-(5,6-dibenzyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline

4-[(E)-2-(5,6-dibenzyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline (PubChem CID 57392558) has the molecular formula C32H31N2S+ and a molecular weight of 475.68 g/mol. Its IUPAC name is 4-[(E)-2-(5,6-dibenzyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-(5,6-dibenzyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
PubChem CID57392558
Molecular FormulaC32H31N2S+
Molecular Weight475.68 g/mol
Exact Mass475.22
IUPAC Name4-[(E)-2-(5,6-dibenzyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2sc3cc(Cc4ccccc4)c(Cc4ccccc4)cc3[n+]2C)cc1
InChIInChI=1S/C32H31N2S/c1-33(2)29-17-14-24(15-18-29)16-19-32-34(3)30-22-27(20-25-10-6-4-7-11-25)28(23-31(30)35-32)21-26-12-8-5-9-13-26/h4-19,22-23H,20-21H2,1-3H3/q+1
InChIKeyQYVREXSLZQLWTA-UHFFFAOYSA-N
XLogP7.14
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.68
LogP ≤ 57.14
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-(5,6-dibenzyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-(5,6-dibenzyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline (CID 57392558) is 4-[(E)-2-(5,6-dibenzyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-(5,6-dibenzyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-(5,6-dibenzyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C/c2sc3cc(Cc4ccccc4)c(Cc4ccccc4)cc3[n+]2C)cc1.
What is the InChIKey of 4-[(E)-2-(5,6-dibenzyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The InChIKey is QYVREXSLZQLWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N2S/c1-33(2)29-17-14-24(15-18-29)16-19-32-34(3)30-22-27(20-25-10-6-4-7-11-25)28(23-31(30)35-32)21-26-12-8-5-9-13-26/h4-19,22-23H,20-21H2,1-3H3/q+1.
What are the key properties of 4-[(E)-2-(5,6-dibenzyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
4-[(E)-2-(5,6-dibenzyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline has a molecular weight of 475.68 g/mol, XLogP of 7.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5,6-dibenzyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 57392558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).