N-methyl-N-[2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline

C21H19N2S+ — CID 830246

IUPACN-methyl-N-[2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline
SMILESCN(C=Cc1sc2ccc3ccccc3c2[n+]1C)c1ccccc1
InChIInChI=1S/C21H19N2S/c1-22(17-9-4-3-5-10-17)15-14-20-23(2)21-18-11-7-6-8-16(18)12-13-19(21)24-20/h3-15H,1-2H3/q+1
InChIKeyRAXLABUVAQZMFP-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.99
Rot. Bonds3

About N-methyl-N-[2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline

N-methyl-N-[2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline (PubChem CID 830246) has the molecular formula C21H19N2S+ and a molecular weight of 331.46 g/mol. Its IUPAC name is N-methyl-N-[2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline.

Molecular Properties

Compound NameN-methyl-N-[2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline
PubChem CID830246
Molecular FormulaC21H19N2S+
Molecular Weight331.46 g/mol
Exact Mass331.13
IUPAC NameN-methyl-N-[2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline
SMILESCN(C=Cc1sc2ccc3ccccc3c2[n+]1C)c1ccccc1
InChIInChI=1S/C21H19N2S/c1-22(17-9-4-3-5-10-17)15-14-20-23(2)21-18-11-7-6-8-16(18)12-13-19(21)24-20/h3-15H,1-2H3/q+1
InChIKeyRAXLABUVAQZMFP-UHFFFAOYSA-N
XLogP4.99
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.99
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline?
The IUPAC name of N-methyl-N-[2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline (CID 830246) is N-methyl-N-[2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline.
What is the SMILES notation for N-methyl-N-[2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline?
The canonical SMILES for N-methyl-N-[2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline is CN(C=Cc1sc2ccc3ccccc3c2[n+]1C)c1ccccc1.
What is the InChIKey of N-methyl-N-[2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline?
The InChIKey is RAXLABUVAQZMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N2S/c1-22(17-9-4-3-5-10-17)15-14-20-23(2)21-18-11-7-6-8-16(18)12-13-19(21)24-20/h3-15H,1-2H3/q+1.
What are the key properties of N-methyl-N-[2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline?
N-methyl-N-[2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline has a molecular weight of 331.46 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline is sourced from PubChem (CID 830246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).