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

C18H19N2S+ — CID 5473542

IUPACN,N-dimethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2C)cc1
InChIInChI=1S/C18H19N2S/c1-19(2)15-11-8-14(9-12-15)10-13-18-20(3)16-6-4-5-7-17(16)21-18/h4-13H,1-3H3/q+1
InChIKeyVCZBIKURSGZDKK-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.96
Rot. Bonds3

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

N,N-dimethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline (PubChem CID 5473542) has the molecular formula C18H19N2S+ and a molecular weight of 295.43 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline
PubChem CID5473542
Molecular FormulaC18H19N2S+
Molecular Weight295.43 g/mol
Exact Mass295.13
IUPAC NameN,N-dimethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2C)cc1
InChIInChI=1S/C18H19N2S/c1-19(2)15-11-8-14(9-12-15)10-13-18-20(3)16-6-4-5-7-17(16)21-18/h4-13H,1-3H3/q+1
InChIKeyVCZBIKURSGZDKK-UHFFFAOYSA-N
XLogP3.96
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.96
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 N,N-dimethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline (CID 5473542) is N,N-dimethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline is CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2C)cc1.
What is the InChIKey of N,N-dimethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline?
The InChIKey is VCZBIKURSGZDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N2S/c1-19(2)15-11-8-14(9-12-15)10-13-18-20(3)16-6-4-5-7-17(16)21-18/h4-13H,1-3H3/q+1.
What are the key properties of N,N-dimethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline?
N,N-dimethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline has a molecular weight of 295.43 g/mol, XLogP of 3.96, 3 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-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline is sourced from PubChem (CID 5473542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).