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

C49H39N2O2S+ — CID 54374481

IUPAC3-(2-naphthalen-1-yloxyethyl)-2-[5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[g][1,3]benzothiazole
SMILESC(=CC=C1Sc2c(ccc3ccccc23)N1CCOc1cccc2ccccc12)C=Cc1cc[n+](CCOc2cccc3ccccc23)c2ccccc12
InChIInChI=1S/C49H39N2O2S/c1(2-14-39-30-31-50(44-24-11-10-20-40(39)44)32-34-52-46-25-12-18-36-15-4-7-21-41(36)46)3-27-48-51(45-29-28-38-17-6-9-23-43(38)49(45)54-48)33-35-53-47-26-13-19-37-16-5-8-22-42(37)47/h1-31H,32-35H2/q+1
InChIKeyUVNFJAXKUWQKCH-UHFFFAOYSA-N
MW719.93 g/mol
LogP11.77
Rot. Bonds11

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

3-(2-naphthalen-1-yloxyethyl)-2-[5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[g][1,3]benzothiazole (PubChem CID 54374481) has the molecular formula C49H39N2O2S+ and a molecular weight of 719.93 g/mol. Its IUPAC name is 3-(2-naphthalen-1-yloxyethyl)-2-[5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[g][1,3]benzothiazole.

Molecular Properties

Compound Name3-(2-naphthalen-1-yloxyethyl)-2-[5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[g][1,3]benzothiazole
PubChem CID54374481
Molecular FormulaC49H39N2O2S+
Molecular Weight719.93 g/mol
Exact Mass719.27
IUPAC Name3-(2-naphthalen-1-yloxyethyl)-2-[5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[g][1,3]benzothiazole
SMILESC(=CC=C1Sc2c(ccc3ccccc23)N1CCOc1cccc2ccccc12)C=Cc1cc[n+](CCOc2cccc3ccccc23)c2ccccc12
InChIInChI=1S/C49H39N2O2S/c1(2-14-39-30-31-50(44-24-11-10-20-40(39)44)32-34-52-46-25-12-18-36-15-4-7-21-41(36)46)3-27-48-51(45-29-28-38-17-6-9-23-43(38)49(45)54-48)33-35-53-47-26-13-19-37-16-5-8-22-42(37)47/h1-31H,32-35H2/q+1
InChIKeyUVNFJAXKUWQKCH-UHFFFAOYSA-N
XLogP11.77
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.93
LogP ≤ 511.77
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'}

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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
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-[(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
(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

Frequently Asked Questions

What is the IUPAC name of 3-(2-naphthalen-1-yloxyethyl)-2-[5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[g][1,3]benzothiazole?
The IUPAC name of 3-(2-naphthalen-1-yloxyethyl)-2-[5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[g][1,3]benzothiazole (CID 54374481) is 3-(2-naphthalen-1-yloxyethyl)-2-[5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[g][1,3]benzothiazole.
What is the SMILES notation for 3-(2-naphthalen-1-yloxyethyl)-2-[5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[g][1,3]benzothiazole?
The canonical SMILES for 3-(2-naphthalen-1-yloxyethyl)-2-[5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[g][1,3]benzothiazole is C(=CC=C1Sc2c(ccc3ccccc23)N1CCOc1cccc2ccccc12)C=Cc1cc[n+](CCOc2cccc3ccccc23)c2ccccc12.
What is the InChIKey of 3-(2-naphthalen-1-yloxyethyl)-2-[5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[g][1,3]benzothiazole?
The InChIKey is UVNFJAXKUWQKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39N2O2S/c1(2-14-39-30-31-50(44-24-11-10-20-40(39)44)32-34-52-46-25-12-18-36-15-4-7-21-41(36)46)3-27-48-51(45-29-28-38-17-6-9-23-43(38)49(45)54-48)33-35-53-47-26-13-19-37-16-5-8-22-42(37)47/h1-31H,32-35H2/q+1.
What are the key properties of 3-(2-naphthalen-1-yloxyethyl)-2-[5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[g][1,3]benzothiazole?
3-(2-naphthalen-1-yloxyethyl)-2-[5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[g][1,3]benzothiazole has a molecular weight of 719.93 g/mol, XLogP of 11.77, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-naphthalen-1-yloxyethyl)-2-[5-[1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[g][1,3]benzothiazole is sourced from PubChem (CID 54374481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).