2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine

C15H21N2S+ — CID 54084639

IUPAC2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine
SMILESCCCC[n+]1c(C=CN(C)C)sc2ccccc21
InChIInChI=1S/C15H21N2S/c1-4-5-11-17-13-8-6-7-9-14(13)18-15(17)10-12-16(2)3/h6-10,12H,4-5,11H2,1-3H3/q+1
InChIKeyMPODFXLFVUPTGV-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.52
Rot. Bonds5

About 2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine

2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine (PubChem CID 54084639) has the molecular formula C15H21N2S+ and a molecular weight of 261.41 g/mol. Its IUPAC name is 2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine.

Molecular Properties

Compound Name2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine
PubChem CID54084639
Molecular FormulaC15H21N2S+
Molecular Weight261.41 g/mol
Exact Mass261.14
IUPAC Name2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine
SMILESCCCC[n+]1c(C=CN(C)C)sc2ccccc21
InChIInChI=1S/C15H21N2S/c1-4-5-11-17-13-8-6-7-9-14(13)18-15(17)10-12-16(2)3/h6-10,12H,4-5,11H2,1-3H3/q+1
InChIKeyMPODFXLFVUPTGV-UHFFFAOYSA-N
XLogP3.52
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-phenylacetamide
CID 20695756
N,N-dimethyl-4-[(E)-2-(3-octyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline
CID 58900947
4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine iodide
CID 67571245
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-[2-[3-[3-(dimethylamino)propyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 173408359
2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-N,N-dimethylethenamine
CID 4529269
3-[2-[(E)-2-(N-acetylanilino)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl acetate iodide
CID 45379442
N,N-diethyl-4-[(E)-2-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
CID 53315275
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
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine?
The IUPAC name of 2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine (CID 54084639) is 2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine.
What is the SMILES notation for 2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine?
The canonical SMILES for 2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine is CCCC[n+]1c(C=CN(C)C)sc2ccccc21.
What is the InChIKey of 2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine?
The InChIKey is MPODFXLFVUPTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N2S/c1-4-5-11-17-13-8-6-7-9-14(13)18-15(17)10-12-16(2)3/h6-10,12H,4-5,11H2,1-3H3/q+1.
What are the key properties of 2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine?
2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine has a molecular weight of 261.41 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine is sourced from PubChem (CID 54084639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).