(2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole

C57H54N4S4+2 — CID 11320533

IUPAC(2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole
SMILESCN1/C(=C\c2cc(SCCCCCCCCCSc3cc(/C=C4/Sc5ccccc5N4C)c4ccccc4[n+]3-c3ccccc3)[n+](-c3ccccc3)c3ccccc23)Sc2ccccc21
InChIInChI=1S/C57H54N4S4/c1-58-50-32-18-20-34-52(50)64-54(58)38-42-40-56(60(44-24-10-8-11-25-44)48-30-16-14-28-46(42)48)62-36-22-6-4-3-5-7-23-37-63-57-41-43(39-55-59(2)51-33-19-21-35-53(51)65-55)47-29-15-17-31-49(47)61(57)45-26-12-9-13-27-45/h8-21,24-35,38-41H,3-7,22-23,36-37H2,1-2H3/q+2
InChIKeyKKTFOHGCNSYHGC-UHFFFAOYSA-N
MW923.36 g/mol
LogP15.24
Rot. Bonds16

About (2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole

(2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole (PubChem CID 11320533) has the molecular formula C57H54N4S4+2 and a molecular weight of 923.36 g/mol. Its IUPAC name is (2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole.

Molecular Properties

Compound Name(2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole
PubChem CID11320533
Molecular FormulaC57H54N4S4+2
Molecular Weight923.36 g/mol
Exact Mass922.32
IUPAC Name(2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole
SMILESCN1/C(=C\c2cc(SCCCCCCCCCSc3cc(/C=C4/Sc5ccccc5N4C)c4ccccc4[n+]3-c3ccccc3)[n+](-c3ccccc3)c3ccccc23)Sc2ccccc21
InChIInChI=1S/C57H54N4S4/c1-58-50-32-18-20-34-52(50)64-54(58)38-42-40-56(60(44-24-10-8-11-25-44)48-30-16-14-28-46(42)48)62-36-22-6-4-3-5-7-23-37-63-57-41-43(39-55-59(2)51-33-19-21-35-53(51)65-55)47-29-15-17-31-49(47)61(57)45-26-12-9-13-27-45/h8-21,24-35,38-41H,3-7,22-23,36-37H2,1-2H3/q+2
InChIKeyKKTFOHGCNSYHGC-UHFFFAOYSA-N
XLogP15.24
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.36
LogP ≤ 515.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole with MolForge

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Launch Full Analysis

Related Compounds

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
(2Z)-2-[(1,4-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole
CID 5750348
ToTo-1(4+)
CID 132558
ToTo-1 tetracation
CID 5289489
ToTo-3
CID 25229591
2-[(1,4-Dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole
CID 3093347
2-[(2,4-Diphenyl-3-quinolyl)sulfanyl]-1,3-benzothiazole
CID 56641749
2-[[4-Phenyl-2-(p-tolyl)-3-quinolyl]sulfanyl]-1,3-benzothiazole
CID 56641872
2-[[4-Phenyl-2-(4-phenylphenyl)-3-quinolyl]sulfanyl]-1,3-benzothiazole
CID 56642000
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]-N,N-diphenylaniline iodide
CID 164615750
(2Z)-2-[[1-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]quinolin-1-ium-4-yl]methylidene]-3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazole iodide
CID 164618336
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]benzonitrile iodide
CID 164624226

Frequently Asked Questions

What is the IUPAC name of (2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole?
The IUPAC name of (2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole (CID 11320533) is (2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole.
What is the SMILES notation for (2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole?
The canonical SMILES for (2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole is CN1/C(=C\c2cc(SCCCCCCCCCSc3cc(/C=C4/Sc5ccccc5N4C)c4ccccc4[n+]3-c3ccccc3)[n+](-c3ccccc3)c3ccccc23)Sc2ccccc21.
What is the InChIKey of (2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole?
The InChIKey is KKTFOHGCNSYHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H54N4S4/c1-58-50-32-18-20-34-52(50)64-54(58)38-42-40-56(60(44-24-10-8-11-25-44)48-30-16-14-28-46(42)48)62-36-22-6-4-3-5-7-23-37-63-57-41-43(39-55-59(2)51-33-19-21-35-53(51)65-55)47-29-15-17-31-49(47)61(57)45-26-12-9-13-27-45/h8-21,24-35,38-41H,3-7,22-23,36-37H2,1-2H3/q+2.
What are the key properties of (2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole?
(2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole has a molecular weight of 923.36 g/mol, XLogP of 15.24, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-methyl-2-[[2-[9-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylnonylsulfanyl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole is sourced from PubChem (CID 11320533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).