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

C33H33N2S+ — CID 57399673

IUPAC4-[(E)-2-[3-(4,4-diphenylbutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCCC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H33N2S/c1-34(2)29-22-19-26(20-23-29)21-24-33-35(31-17-9-10-18-32(31)36-33)25-11-16-30(27-12-5-3-6-13-27)28-14-7-4-8-15-28/h3-10,12-15,17-24,30H,11,16,25H2,1-2H3/q+1
InChIKeyYGOFUOGIIMAONQ-UHFFFAOYSA-N
MW489.71 g/mol
LogP8.04
Rot. Bonds9

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

4-[(E)-2-[3-(4,4-diphenylbutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline (PubChem CID 57399673) has the molecular formula C33H33N2S+ and a molecular weight of 489.71 g/mol. Its IUPAC name is 4-[(E)-2-[3-(4,4-diphenylbutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-[3-(4,4-diphenylbutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline
PubChem CID57399673
Molecular FormulaC33H33N2S+
Molecular Weight489.71 g/mol
Exact Mass489.24
IUPAC Name4-[(E)-2-[3-(4,4-diphenylbutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCCC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H33N2S/c1-34(2)29-22-19-26(20-23-29)21-24-33-35(31-17-9-10-18-32(31)36-33)25-11-16-30(27-12-5-3-6-13-27)28-14-7-4-8-15-28/h3-10,12-15,17-24,30H,11,16,25H2,1-2H3/q+1
InChIKeyYGOFUOGIIMAONQ-UHFFFAOYSA-N
XLogP8.04
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.71
LogP ≤ 58.04
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-(4,4-diphenylbutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-[3-(4,4-diphenylbutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline (CID 57399673) is 4-[(E)-2-[3-(4,4-diphenylbutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-[3-(4,4-diphenylbutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-[3-(4,4-diphenylbutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCCC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[(E)-2-[3-(4,4-diphenylbutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline?
The InChIKey is YGOFUOGIIMAONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N2S/c1-34(2)29-22-19-26(20-23-29)21-24-33-35(31-17-9-10-18-32(31)36-33)25-11-16-30(27-12-5-3-6-13-27)28-14-7-4-8-15-28/h3-10,12-15,17-24,30H,11,16,25H2,1-2H3/q+1.
What are the key properties of 4-[(E)-2-[3-(4,4-diphenylbutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline?
4-[(E)-2-[3-(4,4-diphenylbutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline has a molecular weight of 489.71 g/mol, XLogP of 8.04, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[3-(4,4-diphenylbutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 57399673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).