N,N-dimethyl-4-[(E)-2-[3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline

C28H25N2S+ — CID 57395970

IUPACN,N-dimethyl-4-[(E)-2-[3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2ccc3ccccc3c2)cc1
InChIInChI=1S/C28H25N2S/c1-29(2)25-16-12-21(13-17-25)14-18-28-30(26-9-5-6-10-27(26)31-28)20-22-11-15-23-7-3-4-8-24(23)19-22/h3-19H,20H2,1-2H3/q+1
InChIKeyLFXHYLDJPDWNPA-UHFFFAOYSA-N
MW421.59 g/mol
LogP6.63
Rot. Bonds5

About N,N-dimethyl-4-[(E)-2-[3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline

N,N-dimethyl-4-[(E)-2-[3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline (PubChem CID 57395970) has the molecular formula C28H25N2S+ and a molecular weight of 421.59 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-[3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-[3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
PubChem CID57395970
Molecular FormulaC28H25N2S+
Molecular Weight421.59 g/mol
Exact Mass421.17
IUPAC NameN,N-dimethyl-4-[(E)-2-[3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2ccc3ccccc3c2)cc1
InChIInChI=1S/C28H25N2S/c1-29(2)25-16-12-21(13-17-25)14-18-28-30(26-9-5-6-10-27(26)31-28)20-22-11-15-23-7-3-4-8-24(23)19-22/h3-19H,20H2,1-2H3/q+1
InChIKeyLFXHYLDJPDWNPA-UHFFFAOYSA-N
XLogP6.63
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 56.63
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
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
4-[(E)-2-(3-benzyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline bromide
CID 67572081
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
N,N-dimethyl-4-[(E)-2-[3-[(2-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline bromide
CID 67570967
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
N,N-dimethyl-4-[(E)-2-(3-octyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline
CID 58900947
2-[2-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol
CID 177446051
3-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid
CID 74006978

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(E)-2-[3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(E)-2-[3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline (CID 57395970) is N,N-dimethyl-4-[(E)-2-[3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-[3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-[3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline is CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2ccc3ccccc3c2)cc1.
What is the InChIKey of N,N-dimethyl-4-[(E)-2-[3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline?
The InChIKey is LFXHYLDJPDWNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N2S/c1-29(2)25-16-12-21(13-17-25)14-18-28-30(26-9-5-6-10-27(26)31-28)20-22-11-15-23-7-3-4-8-24(23)19-22/h3-19H,20H2,1-2H3/q+1.
What are the key properties of N,N-dimethyl-4-[(E)-2-[3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline?
N,N-dimethyl-4-[(E)-2-[3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline has a molecular weight of 421.59 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(E)-2-[3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline is sourced from PubChem (CID 57395970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).