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

C52H49N2O2S+ — CID 22948601

IUPAC3-[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
SMILESCC(/C=C/c1sc2c3ccccc3ccc2[n+]1CCOC1C=CCc2ccccc21)=C\CC1C=CN(CCOc2cccc3ccccc23)c2cc(C)c(C)cc21
InChIInChI=1S/C52H49N2O2S/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/h4-15,17-23,25-29,34-35,42,50H,16,24,30-33H2,1-3H3/q+1/b27-23+,36-22+
InChIKeyQXMCQFCKLOEJQA-VKJDSHKFSA-N
MW766.04 g/mol
LogP12.53
Rot. Bonds12

About 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

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 (PubChem CID 22948601) has the molecular formula C52H49N2O2S+ and a molecular weight of 766.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID22948601
Molecular FormulaC52H49N2O2S+
Molecular Weight766.04 g/mol
Exact Mass765.35
IUPAC Name3-[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
SMILESCC(/C=C/c1sc2c3ccccc3ccc2[n+]1CCOC1C=CCc2ccccc21)=C\CC1C=CN(CCOc2cccc3ccccc23)c2cc(C)c(C)cc21
InChIInChI=1S/C52H49N2O2S/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/h4-15,17-23,25-29,34-35,42,50H,16,24,30-33H2,1-3H3/q+1/b27-23+,36-22+
InChIKeyQXMCQFCKLOEJQA-VKJDSHKFSA-N
XLogP12.53
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.04
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-[2-(2-methyl-benzothiazol-6-yl)-ethyl]-amine
CID 10500014
2-[2-(1,3-Benzothiazol-2-yl)-1-(3-phenylmethoxyphenyl)ethyl]naphthalen-1-ol
CID 171347785
2-[[8-(4-Methylpiperazin-1-yl)naphthalen-2-yl]oxymethyl]-6-(trifluoromethyl)-1,3-benzothiazole
CID 22115616
2-[6-[[4-[Difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]methoxy]-5,7-difluoronaphthalen-2-yl]-6-methyl-1,3-benzothiazole
CID 146335338
2-[Difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[6-(5-methyloxan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-benzothiazole
CID 146335529
2-(1,3-benzothiazol-2-yl)-N-(3,4-dimethylphenyl)benzo[f]chromen-3-imine
CID 5055033
N-[(E)-(4-methoxynaphthalen-1-yl)methylidene]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 2177370
N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 49927765
N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 49927792
7-Fluoro-20-oxa-12-thia-1-azoniapentacyclo[11.10.0.02,11.05,10.014,19]tricosa-1(13),2(11),3,5(10),6,8,14,16,18-nonaene
CID 158170484
N-[(E)-(2-methoxynaphthalen-1-yl)methylidene]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 2202826
3-ethyl-2-[(E)-(4-methylchromen-2-ylidene)methyl]benzo[g][1,3]benzothiazol-3-ium iodide
CID 13742504

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(/C=C/c1sc2c3ccccc3ccc2[n+]1CCOC1C=CCc2ccccc21)=C\CC1C=CN(CCOc2cccc3ccccc23)c2cc(C)c(C)cc21.
What is the InChIKey of 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?
The InChIKey is QXMCQFCKLOEJQA-VKJDSHKFSA-N. The full InChI is InChI=1S/C52H49N2O2S/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/h4-15,17-23,25-29,34-35,42,50H,16,24,30-33H2,1-3H3/q+1/b27-23+,36-22+.
What are the key properties of 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?
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 has a molecular weight of 766.04 g/mol, XLogP of 12.53, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22948601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).