(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

C52H45N2O2S+ — CID 22892657

IUPAC(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
SMILESCC(=C/C=C1/Sc2c(ccc3ccccc23)N1CCOc1cccc2ccccc12)/C=C/c1cc[n+](CCOc2cccc3ccccc23)c2cc(C)c(C)cc12
InChIInChI=1S/C52H45N2O2S/c1-36(22-24-42-28-29-53(48-35-38(3)37(2)34-46(42)48)30-32-55-49-20-10-15-39-12-4-7-17-43(39)49)23-27-51-54(47-26-25-41-14-6-9-19-45(41)52(47)57-51)31-33-56-50-21-11-16-40-13-5-8-18-44(40)50/h4-29,34-35H,30-33H2,1-3H3/q+1
InChIKeyHDSQDXWFFJDAQG-UHFFFAOYSA-N
MW762.01 g/mol
LogP12.77
Rot. Bonds11

About (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

(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 (PubChem CID 22892657) has the molecular formula C52H45N2O2S+ and a molecular weight of 762.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22892657
Molecular FormulaC52H45N2O2S+
Molecular Weight762.01 g/mol
Exact Mass761.32
IUPAC Name(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
SMILESCC(=C/C=C1/Sc2c(ccc3ccccc23)N1CCOc1cccc2ccccc12)/C=C/c1cc[n+](CCOc2cccc3ccccc23)c2cc(C)c(C)cc12
InChIInChI=1S/C52H45N2O2S/c1-36(22-24-42-28-29-53(48-35-38(3)37(2)34-46(42)48)30-32-55-49-20-10-15-39-12-4-7-17-43(39)49)23-27-51-54(47-26-25-41-14-6-9-19-45(41)52(47)57-51)31-33-56-50-21-11-16-40-13-5-8-18-44(40)50/h4-29,34-35H,30-33H2,1-3H3/q+1
InChIKeyHDSQDXWFFJDAQG-UHFFFAOYSA-N
XLogP12.77
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.01
LogP ≤ 512.77
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 (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 with MolForge

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Related Compounds

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
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
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
(2Z)-2-[(E)-3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole
CID 44132025
(2Z)-2-[(E)-3-[1-[(4-methoxyphenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole
CID 44132027
2-[4-[(E,3Z)-3-[3-(2-phenoxyethyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]ethanol
CID 44132029
2-[3-methyl-5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-(2-naphthalen-1-yloxyethyl)-1H-benzo[e]indole
CID 53759291
2-[3-Methyl-5-[1-(naphthalen-1-yloxymethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-(naphthalen-1-yloxymethyl)benzo[g][1,3]benzothiazole
CID 53853393
2-[5-[6,7-dimethyl-1-(2-naphthalen-1-yloxyethyl)-4H-quinolin-4-yl]-3-methylpenta-1,3-dienyl]-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazol-3-ium
CID 54014765

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=C/C=C1/Sc2c(ccc3ccccc23)N1CCOc1cccc2ccccc12)/C=C/c1cc[n+](CCOc2cccc3ccccc23)c2cc(C)c(C)cc12.
What is the InChIKey of (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?
The InChIKey is HDSQDXWFFJDAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H45N2O2S/c1-36(22-24-42-28-29-53(48-35-38(3)37(2)34-46(42)48)30-32-55-49-20-10-15-39-12-4-7-17-43(39)49)23-27-51-54(47-26-25-41-14-6-9-19-45(41)52(47)57-51)31-33-56-50-21-11-16-40-13-5-8-18-44(40)50/h4-29,34-35H,30-33H2,1-3H3/q+1.
What are the key properties of (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?
(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 has a molecular weight of 762.01 g/mol, XLogP of 12.77, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22892657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).