4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[[1-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperidin-4-yl]methyl]-1-phenylquinolin-2-imine

C54H47N6S2+ — CID 59998630

IUPAC4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[[1-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperidin-4-yl]methyl]-1-phenylquinolin-2-imine
SMILESCN1/C(=C\c2c/c(=N\CC3CCN(c4cc(/C=C5/Sc6ccccc6N5C)c5ccccc5[n+]4-c4ccccc4)CC3)n(-c3ccccc3)c3ccccc23)Sc2ccccc21
InChIInChI=1S/C54H47N6S2/c1-56-47-25-13-15-27-49(47)61-53(56)35-39-33-51(59(41-17-5-3-6-18-41)45-23-11-9-21-43(39)45)55-37-38-29-31-58(32-30-38)52-34-40(36-54-57(2)48-26-14-16-28-50(48)62-54)44-22-10-12-24-46(44)60(52)42-19-7-4-8-20-42/h3-28,33-36,38H,29-32,37H2,1-2H3/q+1/b53-35+,55-51+
InChIKeyGYKYNWKLFSSXNT-SCYHOEEQSA-N
MW844.15 g/mol
LogP11.96
Rot. Bonds7

About 4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[[1-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperidin-4-yl]methyl]-1-phenylquinolin-2-imine

4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[[1-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperidin-4-yl]methyl]-1-phenylquinolin-2-imine (PubChem CID 59998630) has the molecular formula C54H47N6S2+ and a molecular weight of 844.15 g/mol. Its IUPAC name is 4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[[1-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperidin-4-yl]methyl]-1-phenylquinolin-2-imine.

Molecular Properties

Compound Name4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[[1-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperidin-4-yl]methyl]-1-phenylquinolin-2-imine
PubChem CID59998630
Molecular FormulaC54H47N6S2+
Molecular Weight844.15 g/mol
Exact Mass843.33
IUPAC Name4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[[1-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperidin-4-yl]methyl]-1-phenylquinolin-2-imine
SMILESCN1/C(=C\c2c/c(=N\CC3CCN(c4cc(/C=C5/Sc6ccccc6N5C)c5ccccc5[n+]4-c4ccccc4)CC3)n(-c3ccccc3)c3ccccc23)Sc2ccccc21
InChIInChI=1S/C54H47N6S2/c1-56-47-25-13-15-27-49(47)61-53(56)35-39-33-51(59(41-17-5-3-6-18-41)45-23-11-9-21-43(39)45)55-37-38-29-31-58(32-30-38)52-34-40(36-54-57(2)48-26-14-16-28-50(48)62-54)44-22-10-12-24-46(44)60(52)42-19-7-4-8-20-42/h3-28,33-36,38H,29-32,37H2,1-2H3/q+1/b53-35+,55-51+
InChIKeyGYKYNWKLFSSXNT-SCYHOEEQSA-N
XLogP11.96
TPSA30.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.15
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[[1-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperidin-4-yl]methyl]-1-phenylquinolin-2-imine with MolForge

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Related Compounds

4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-2-imine
CID 72559937
3-methyl-2-[[2-[7-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole dichloride
CID 160810934
N,N-diethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-amine
CID 46912610
3-methyl-2-[[2-[9-[4-[(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 72800315
chloromethane;methanol;(2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole
CID 142997780
dimethyl-[3-[methyl-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium
CID 154623792
diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium
CID 148901948
3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole
CID 123201299
(2Z)-2-[(1-cyclohexylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 46912717
3-methyl-2-[(2-pentyl-1-phenylquinazolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 66830890
2,3-dimethyl-5-[methyl-[3-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]amino]cyclohexa-2,5-diene-1,4-dione
CID 25206498
(3-methoxyphenyl)methyl-dimethyl-[3-[methyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]azanium
CID 154597277

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[[1-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperidin-4-yl]methyl]-1-phenylquinolin-2-imine?
The IUPAC name of 4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[[1-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperidin-4-yl]methyl]-1-phenylquinolin-2-imine (CID 59998630) is 4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[[1-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperidin-4-yl]methyl]-1-phenylquinolin-2-imine.
What is the SMILES notation for 4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[[1-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperidin-4-yl]methyl]-1-phenylquinolin-2-imine?
The canonical SMILES for 4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[[1-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperidin-4-yl]methyl]-1-phenylquinolin-2-imine is CN1/C(=C\c2c/c(=N\CC3CCN(c4cc(/C=C5/Sc6ccccc6N5C)c5ccccc5[n+]4-c4ccccc4)CC3)n(-c3ccccc3)c3ccccc23)Sc2ccccc21.
What is the InChIKey of 4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[[1-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperidin-4-yl]methyl]-1-phenylquinolin-2-imine?
The InChIKey is GYKYNWKLFSSXNT-SCYHOEEQSA-N. The full InChI is InChI=1S/C54H47N6S2/c1-56-47-25-13-15-27-49(47)61-53(56)35-39-33-51(59(41-17-5-3-6-18-41)45-23-11-9-21-43(39)45)55-37-38-29-31-58(32-30-38)52-34-40(36-54-57(2)48-26-14-16-28-50(48)62-54)44-22-10-12-24-46(44)60(52)42-19-7-4-8-20-42/h3-28,33-36,38H,29-32,37H2,1-2H3/q+1/b53-35+,55-51+.
What are the key properties of 4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[[1-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperidin-4-yl]methyl]-1-phenylquinolin-2-imine?
4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[[1-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperidin-4-yl]methyl]-1-phenylquinolin-2-imine has a molecular weight of 844.15 g/mol, XLogP of 11.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-N-[[1-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperidin-4-yl]methyl]-1-phenylquinolin-2-imine is sourced from PubChem (CID 59998630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).