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

C52H47N2O2S+ — CID 54014765

IUPAC2-[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
SMILESCC(C=Cc1sc2c3ccccc3ccc2[n+]1CCOc1cccc2ccccc12)=CCC1C=CN(CCOc2cccc3ccccc23)c2cc(C)c(C)cc21
InChIInChI=1S/C52H47N2O2S/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/h4-23,25-29,34-35,42H,24,30-33H2,1-3H3/q+1
InChIKeyHVEUREMWTGYSCR-UHFFFAOYSA-N
MW764.03 g/mol
LogP12.89
Rot. Bonds12

About 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

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 (PubChem CID 54014765) has the molecular formula C52H47N2O2S+ and a molecular weight of 764.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID54014765
Molecular FormulaC52H47N2O2S+
Molecular Weight764.03 g/mol
Exact Mass763.34
IUPAC Name2-[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
SMILESCC(C=Cc1sc2c3ccccc3ccc2[n+]1CCOc1cccc2ccccc12)=CCC1C=CN(CCOc2cccc3ccccc23)c2cc(C)c(C)cc21
InChIInChI=1S/C52H47N2O2S/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/h4-23,25-29,34-35,42H,24,30-33H2,1-3H3/q+1
InChIKeyHVEUREMWTGYSCR-UHFFFAOYSA-N
XLogP12.89
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.03
LogP ≤ 512.89
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-[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 with MolForge

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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
3-(7-Cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one
CID 58927024
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
7-[Benzyl(2-phenylethyl)amino]-3-(7-cyclohexylbenzo[g][1,3]benzothiazol-2-yl)-4-(trifluoromethyl)chromen-2-one
CID 142275632
2-[6-[4-[Difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]naphthalen-2-yl]-6-(methoxymethyl)-1,3-benzothiazole
CID 146335084
2-[Difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[2,6-difluoro-4-(6-methylnaphthalen-2-yl)phenyl]-1,3-benzothiazole
CID 146335117
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-[2-fluoro-4-[(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)methoxy]phenyl]-1,3-benzothiazole
CID 146335400
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C=Cc1sc2c3ccccc3ccc2[n+]1CCOc1cccc2ccccc12)=CCC1C=CN(CCOc2cccc3ccccc23)c2cc(C)c(C)cc21.
What is the InChIKey of 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?
The InChIKey is HVEUREMWTGYSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H47N2O2S/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/h4-23,25-29,34-35,42H,24,30-33H2,1-3H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 764.03 g/mol, XLogP of 12.89, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54014765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).