1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzo[e][1,3]benzothiazol-1-ium

C23H18N2S+2 — CID 164517966

IUPAC1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzo[e][1,3]benzothiazol-1-ium
SMILESC[n+]1c(-c2cc[n+](-c3ccccc3)cc2)sc2ccc3ccccc3c21
InChIInChI=1S/C23H18N2S/c1-24-22-20-10-6-5-7-17(20)11-12-21(22)26-23(24)18-13-15-25(16-14-18)19-8-3-2-4-9-19/h2-16H,1H3/q+2
InChIKeyVISOADOSVYYEGA-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.82
Rot. Bonds2

About 1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzo[e][1,3]benzothiazol-1-ium

1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzo[e][1,3]benzothiazol-1-ium (PubChem CID 164517966) has the molecular formula C23H18N2S+2 and a molecular weight of 354.48 g/mol. Its IUPAC name is 1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzo[e][1,3]benzothiazol-1-ium.

Molecular Properties

Compound Name1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzo[e][1,3]benzothiazol-1-ium
PubChem CID164517966
Molecular FormulaC23H18N2S+2
Molecular Weight354.48 g/mol
Exact Mass354.12
IUPAC Name1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzo[e][1,3]benzothiazol-1-ium
SMILESC[n+]1c(-c2cc[n+](-c3ccccc3)cc2)sc2ccc3ccccc3c21
InChIInChI=1S/C23H18N2S/c1-24-22-20-10-6-5-7-17(20)11-12-21(22)26-23(24)18-13-15-25(16-14-18)19-8-3-2-4-9-19/h2-16H,1H3/q+2
InChIKeyVISOADOSVYYEGA-UHFFFAOYSA-N
XLogP4.82
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzothiazol-3-ium ditetrafluoroborate
CID 164517986
1,2-dimethylbenzo[e][1,3]benzothiazol-1-ium;hydroiodide
CID 126959698
1-phenyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium
CID 71338558
1-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]benzo[e][1,3]benzothiazol-1-ium
CID 6914374
2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-1-methylbenzo[e][1,3]benzothiazol-1-ium
CID 21119115
(2Z)-1-methyl-2-[(Z)-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole
CID 6335732
1-methyl-4-[1-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102138049
ethane;1-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole
CID 91108498
3-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole
CID 71213870
2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-N,N-dimethylethenamine
CID 4529269
1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium
CID 6912105
benzene;benzo[e][1]benzothiole
CID 174845416

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzo[e][1,3]benzothiazol-1-ium?
The IUPAC name of 1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzo[e][1,3]benzothiazol-1-ium (CID 164517966) is 1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzo[e][1,3]benzothiazol-1-ium.
What is the SMILES notation for 1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzo[e][1,3]benzothiazol-1-ium?
The canonical SMILES for 1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzo[e][1,3]benzothiazol-1-ium is C[n+]1c(-c2cc[n+](-c3ccccc3)cc2)sc2ccc3ccccc3c21.
What is the InChIKey of 1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzo[e][1,3]benzothiazol-1-ium?
The InChIKey is VISOADOSVYYEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2S/c1-24-22-20-10-6-5-7-17(20)11-12-21(22)26-23(24)18-13-15-25(16-14-18)19-8-3-2-4-9-19/h2-16H,1H3/q+2.
What are the key properties of 1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzo[e][1,3]benzothiazol-1-ium?
1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzo[e][1,3]benzothiazol-1-ium has a molecular weight of 354.48 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzo[e][1,3]benzothiazol-1-ium is sourced from PubChem (CID 164517966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).