3-methyl-2-[[2-[10-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-2,3-dihydroquinolin-2-yl]sulfanyl]decylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole

C58H58N4S4+2 — CID 72559934

IUPAC3-methyl-2-[[2-[10-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-2,3-dihydroquinolin-2-yl]sulfanyl]decylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole
SMILESCN1C(=Cc2cc(SCCCCCCCCCCSC3CC(=Cc4sc5ccccc5[n+]4C)c4ccccc4N3c3ccccc3)[n+](-c3ccccc3)c3ccccc23)Sc2ccccc21
InChIInChI=1S/C58H58N4S4/c1-59-51-33-19-21-35-53(51)65-55(59)39-43-41-57(61(45-25-11-9-12-26-45)49-31-17-15-29-47(43)49)63-37-23-7-5-3-4-6-8-24-38-64-58-42-44(40-56-60(2)52-34-20-22-36-54(52)66-56)48-30-16-18-32-50(48)62(58)46-27-13-10-14-28-46/h9-22,25-36,39-41,58H,3-8,23-24,37-38,42H2,1-2H3/q+2
InChIKeyUHWHACXAJZYKEN-UHFFFAOYSA-N
MW939.40 g/mol
LogP15.75
Rot. Bonds17

About 3-methyl-2-[[2-[10-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-2,3-dihydroquinolin-2-yl]sulfanyl]decylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole

3-methyl-2-[[2-[10-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-2,3-dihydroquinolin-2-yl]sulfanyl]decylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole (PubChem CID 72559934) has the molecular formula C58H58N4S4+2 and a molecular weight of 939.40 g/mol. Its IUPAC name is 3-methyl-2-[[2-[10-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-2,3-dihydroquinolin-2-yl]sulfanyl]decylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole.

Molecular Properties

Compound Name3-methyl-2-[[2-[10-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-2,3-dihydroquinolin-2-yl]sulfanyl]decylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole
PubChem CID72559934
Molecular FormulaC58H58N4S4+2
Molecular Weight939.40 g/mol
Exact Mass938.35
IUPAC Name3-methyl-2-[[2-[10-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-2,3-dihydroquinolin-2-yl]sulfanyl]decylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole
SMILESCN1C(=Cc2cc(SCCCCCCCCCCSC3CC(=Cc4sc5ccccc5[n+]4C)c4ccccc4N3c3ccccc3)[n+](-c3ccccc3)c3ccccc23)Sc2ccccc21
InChIInChI=1S/C58H58N4S4/c1-59-51-33-19-21-35-53(51)65-55(59)39-43-41-57(61(45-25-11-9-12-26-45)49-31-17-15-29-47(43)49)63-37-23-7-5-3-4-6-8-24-38-64-58-42-44(40-56-60(2)52-34-20-22-36-54(52)66-56)48-30-16-18-32-50(48)62(58)46-27-13-10-14-28-46/h9-22,25-36,39-41,58H,3-8,23-24,37-38,42H2,1-2H3/q+2
InChIKeyUHWHACXAJZYKEN-UHFFFAOYSA-N
XLogP15.75
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.40
LogP ≤ 515.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-methyl-2-[[2-[10-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-2,3-dihydroquinolin-2-yl]sulfanyl]decylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole with MolForge

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Launch Full Analysis

Related Compounds

3-Ethyl-2-[3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1-propen-1-yl]-1,3-benzothiazol-3-ium
CID 2859122
AC-93253 iodide
CID 2255545
(R)-2-(6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinolin-2-yl)benzo[d]thiazole
CID 11603194
4-[(E)-2-[3-(4,4-diphenylbutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 57399673
3-ethyl-2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzothiazol-3-ium iodide
CID 145968256
N,N-dimethyl-N'-[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]-N'-propylpropane-1,3-diamine chloride
CID 46890304
SYBR Green 1-Solution in DMSO
CID 56841760
N,N-dimethyl-4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]aniline iodide
CID 164625357
2-[1-(1-Azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-3-yl)ethenyl]-1,3-benzothiazole
CID 53315262
ToTo-1(4+)
CID 132558
ToTo-1 tetracation
CID 5289489
ToTo-3
CID 25229591

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-[10-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-2,3-dihydroquinolin-2-yl]sulfanyl]decylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole?
The IUPAC name of 3-methyl-2-[[2-[10-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-2,3-dihydroquinolin-2-yl]sulfanyl]decylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole (CID 72559934) is 3-methyl-2-[[2-[10-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-2,3-dihydroquinolin-2-yl]sulfanyl]decylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole.
What is the SMILES notation for 3-methyl-2-[[2-[10-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-2,3-dihydroquinolin-2-yl]sulfanyl]decylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole?
The canonical SMILES for 3-methyl-2-[[2-[10-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-2,3-dihydroquinolin-2-yl]sulfanyl]decylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole is CN1C(=Cc2cc(SCCCCCCCCCCSC3CC(=Cc4sc5ccccc5[n+]4C)c4ccccc4N3c3ccccc3)[n+](-c3ccccc3)c3ccccc23)Sc2ccccc21.
What is the InChIKey of 3-methyl-2-[[2-[10-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-2,3-dihydroquinolin-2-yl]sulfanyl]decylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole?
The InChIKey is UHWHACXAJZYKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H58N4S4/c1-59-51-33-19-21-35-53(51)65-55(59)39-43-41-57(61(45-25-11-9-12-26-45)49-31-17-15-29-47(43)49)63-37-23-7-5-3-4-6-8-24-38-64-58-42-44(40-56-60(2)52-34-20-22-36-54(52)66-56)48-30-16-18-32-50(48)62(58)46-27-13-10-14-28-46/h9-22,25-36,39-41,58H,3-8,23-24,37-38,42H2,1-2H3/q+2.
What are the key properties of 3-methyl-2-[[2-[10-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-2,3-dihydroquinolin-2-yl]sulfanyl]decylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole?
3-methyl-2-[[2-[10-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-2,3-dihydroquinolin-2-yl]sulfanyl]decylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole has a molecular weight of 939.40 g/mol, XLogP of 15.75, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-[10-[[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-2,3-dihydroquinolin-2-yl]sulfanyl]decylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole is sourced from PubChem (CID 72559934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).