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

C50H41N2O2S+ — CID 59055256

IUPAC2-[3-methyl-5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1-(2-naphthalen-1-yloxyethyl)benzo[e][1,3]benzothiazole
SMILESCC(C=Cc1cc[n+](CCOc2cccc3ccccc23)c2ccccc12)=CC=C1Sc2ccc3ccccc3c2N1CCOc1cccc2ccccc12
InChIInChI=1S/C50H41N2O2S/c1-36(24-26-40-30-31-51(45-21-9-8-17-41(40)45)32-34-53-46-22-10-15-37-12-2-5-18-42(37)46)25-29-49-52(50-44-20-7-4-14-39(44)27-28-48(50)55-49)33-35-54-47-23-11-16-38-13-3-6-19-43(38)47/h2-31H,32-35H2,1H3/q+1
InChIKeyAQWNUQIATKFMBR-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]-1-(2-naphthalen-1-yloxyethyl)benzo[e][1,3]benzothiazole

2-[3-methyl-5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1-(2-naphthalen-1-yloxyethyl)benzo[e][1,3]benzothiazole (PubChem CID 59055256) 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]-1-(2-naphthalen-1-yloxyethyl)benzo[e][1,3]benzothiazole.

Molecular Properties

Compound Name2-[3-methyl-5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1-(2-naphthalen-1-yloxyethyl)benzo[e][1,3]benzothiazole
PubChem CID59055256
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]-1-(2-naphthalen-1-yloxyethyl)benzo[e][1,3]benzothiazole
SMILESCC(C=Cc1cc[n+](CCOc2cccc3ccccc23)c2ccccc12)=CC=C1Sc2ccc3ccccc3c2N1CCOc1cccc2ccccc12
InChIInChI=1S/C50H41N2O2S/c1-36(24-26-40-30-31-51(45-21-9-8-17-41(40)45)32-34-53-46-22-10-15-37-12-2-5-18-42(37)46)25-29-49-52(50-44-20-7-4-14-39(44)27-28-48(50)55-49)33-35-54-47-23-11-16-38-13-3-6-19-43(38)47/h2-31H,32-35H2,1H3/q+1
InChIKeyAQWNUQIATKFMBR-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'}

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Related Compounds

(2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 155510810
(2Z)-2-[(8-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 155515850
2-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol
CID 45488899
2-[2-[(1-Ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol
CID 54587941
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
4-[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]-3,3-dimethylbutanenitrile
CID 67883022
2-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol iodide
CID 126476179
(2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
CID 126476203
(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5,6-dimethyl-1,3-benzothiazole iodide
CID 126476245
(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
5-[3-(4-Methoxyphenyl)-1-(4-methylphenyl)sulfonylindol-2-yl]-6-phenylmethoxyquinoline
CID 164683381

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]-1-(2-naphthalen-1-yloxyethyl)benzo[e][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]-1-(2-naphthalen-1-yloxyethyl)benzo[e][1,3]benzothiazole (CID 59055256) is 2-[3-methyl-5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1-(2-naphthalen-1-yloxyethyl)benzo[e][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]-1-(2-naphthalen-1-yloxyethyl)benzo[e][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]-1-(2-naphthalen-1-yloxyethyl)benzo[e][1,3]benzothiazole is CC(C=Cc1cc[n+](CCOc2cccc3ccccc23)c2ccccc12)=CC=C1Sc2ccc3ccccc3c2N1CCOc1cccc2ccccc12.
What is the InChIKey of 2-[3-methyl-5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1-(2-naphthalen-1-yloxyethyl)benzo[e][1,3]benzothiazole?
The InChIKey is AQWNUQIATKFMBR-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)32-34-53-46-22-10-15-37-12-2-5-18-42(37)46)25-29-49-52(50-44-20-7-4-14-39(44)27-28-48(50)55-49)33-35-54-47-23-11-16-38-13-3-6-19-43(38)47/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]-1-(2-naphthalen-1-yloxyethyl)benzo[e][1,3]benzothiazole?
2-[3-methyl-5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1-(2-naphthalen-1-yloxyethyl)benzo[e][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]-1-(2-naphthalen-1-yloxyethyl)benzo[e][1,3]benzothiazole is sourced from PubChem (CID 59055256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).