2-[3-methyl-5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole

C50H41N2O2S+ — CID 54468786

IUPAC2-[3-methyl-5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole
SMILESCC(C=Cc1cc[n+](CCOc2cccc3ccccc23)c2ccccc12)=CC=C1Sc2c(ccc3ccccc23)N1CCOc1cccc2ccccc12
InChIInChI=1S/C50H41N2O2S/c1-36(24-26-40-30-31-51(45-21-9-8-17-41(40)45)32-34-53-47-22-10-15-37-12-2-5-18-42(37)47)25-29-49-52(46-28-27-39-14-4-7-20-44(39)50(46)55-49)33-35-54-48-23-11-16-38-13-3-6-19-43(38)48/h2-31H,32-35H2,1H3/q+1
InChIKeyMJNSRCYYGQSWIT-UHFFFAOYSA-N
MW733.96 g/mol
LogP12.16
Rot. Bonds11

About 2-[3-methyl-5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole

2-[3-methyl-5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole (PubChem CID 54468786) has the molecular formula C50H41N2O2S+ and a molecular weight of 733.96 g/mol. Its IUPAC name is 2-[3-methyl-5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole.

Molecular Properties

Compound Name2-[3-methyl-5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole
PubChem CID54468786
Molecular FormulaC50H41N2O2S+
Molecular Weight733.96 g/mol
Exact Mass733.29
IUPAC Name2-[3-methyl-5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole
SMILESCC(C=Cc1cc[n+](CCOc2cccc3ccccc23)c2ccccc12)=CC=C1Sc2c(ccc3ccccc23)N1CCOc1cccc2ccccc12
InChIInChI=1S/C50H41N2O2S/c1-36(24-26-40-30-31-51(45-21-9-8-17-41(40)45)32-34-53-47-22-10-15-37-12-2-5-18-42(37)47)25-29-49-52(46-28-27-39-14-4-7-20-44(39)50(46)55-49)33-35-54-48-23-11-16-38-13-3-6-19-43(38)48/h2-31H,32-35H2,1H3/q+1
InChIKeyMJNSRCYYGQSWIT-UHFFFAOYSA-N
XLogP12.16
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.96
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-methyl-5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole with MolForge

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Related Compounds

(2Z)-2-[(8-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 155515850
2-[2-[(4-Fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethanol
CID 67849873
2-[2-[(3-Fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethanol
CID 67849914
6-ethyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-1,3-benzothiazole
CID 129273183
(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazole iodide
CID 126476246
(2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole
CID 155510811
(2Z)-2-[(8-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole
CID 155515851
morpholin-4-yl{1-[2-(naphthalen-1-yloxy)ethyl]-1H-indol-3-yl}methanethione
CID 1284794
ethyl 4-[3-[[4-[(E)-[6-(2,6-dimethoxyphenyl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methyl]phenoxy]butanoate
CID 16041648
(2Z)-2-[(2E,4E)-5-[6,7-dimethyl-1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5,6-bis(methylsulfanyl)-3-(2-phenoxyethyl)-1,3-benzothiazole
CID 20661762
(2E)-2-[(2Z,4E)-5-[6,7-dimethyl-1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole
CID 22892657
3-[2-(1,4-dihydronaphthalen-1-yloxy)ethyl]-2-[(1E,3E)-5-[6,7-dimethyl-1-(2-naphthalen-1-yloxyethyl)-4H-quinolin-4-yl]-3-methylpenta-1,3-dienyl]benzo[g][1,3]benzothiazol-3-ium
CID 22948601

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole?
The IUPAC name of 2-[3-methyl-5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole (CID 54468786) is 2-[3-methyl-5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole.
What is the SMILES notation for 2-[3-methyl-5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole?
The canonical SMILES for 2-[3-methyl-5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole is CC(C=Cc1cc[n+](CCOc2cccc3ccccc23)c2ccccc12)=CC=C1Sc2c(ccc3ccccc23)N1CCOc1cccc2ccccc12.
What is the InChIKey of 2-[3-methyl-5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole?
The InChIKey is MJNSRCYYGQSWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41N2O2S/c1-36(24-26-40-30-31-51(45-21-9-8-17-41(40)45)32-34-53-47-22-10-15-37-12-2-5-18-42(37)47)25-29-49-52(46-28-27-39-14-4-7-20-44(39)50(46)55-49)33-35-54-48-23-11-16-38-13-3-6-19-43(38)48/h2-31H,32-35H2,1H3/q+1.
What are the key properties of 2-[3-methyl-5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole?
2-[3-methyl-5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole has a molecular weight of 733.96 g/mol, XLogP of 12.16, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole is sourced from PubChem (CID 54468786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).