3-[dimethyl-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium

C50H60N6S2+4 — CID 91051744

IUPAC3-[dimethyl-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium
SMILESCN1C(=Cc2cc[n+](CCCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]3ccc(C=C4Sc5ccccc5N4C)c4ccccc43)c3ccccc23)Sc2ccccc21
InChIInChI=1S/C50H60N6S2/c1-51-45-23-11-13-25-47(45)57-49(51)37-39-27-31-53(43-21-9-7-19-41(39)43)29-15-16-33-55(3,4)35-18-36-56(5,6)34-17-30-54-32-28-40(42-20-8-10-22-44(42)54)38-50-52(2)46-24-12-14-26-48(46)58-50/h7-14,19-28,31-32,37-38H,15-18,29-30,33-36H2,1-6H3/q+4
InChIKeyLXUJAYDZNJEWFZ-UHFFFAOYSA-N
MW809.21 g/mol
LogP10.06
Rot. Bonds15

About 3-[dimethyl-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium

3-[dimethyl-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium (PubChem CID 91051744) has the molecular formula C50H60N6S2+4 and a molecular weight of 809.21 g/mol. Its IUPAC name is 3-[dimethyl-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium.

Molecular Properties

Compound Name3-[dimethyl-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium
PubChem CID91051744
Molecular FormulaC50H60N6S2+4
Molecular Weight809.21 g/mol
Exact Mass808.43
IUPAC Name3-[dimethyl-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium
SMILESCN1C(=Cc2cc[n+](CCCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]3ccc(C=C4Sc5ccccc5N4C)c4ccccc43)c3ccccc23)Sc2ccccc21
InChIInChI=1S/C50H60N6S2/c1-51-45-23-11-13-25-47(45)57-49(51)37-39-27-31-53(43-21-9-7-19-41(39)43)29-15-16-33-55(3,4)35-18-36-56(5,6)34-17-30-54-32-28-40(42-20-8-10-22-44(42)54)38-50-52(2)46-24-12-14-26-48(46)58-50/h7-14,19-28,31-32,37-38H,15-18,29-30,33-36H2,1-6H3/q+4
InChIKeyLXUJAYDZNJEWFZ-UHFFFAOYSA-N
XLogP10.06
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.21
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[dimethyl-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium with MolForge

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Related Compounds

3-[dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[4-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azanium
CID 6440332
trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium diiodide
CID 10283003
3-[dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-[3-[(4E)-4-ethylidenequinolin-1-yl]propyl]-dimethylazanium
CID 59853377
butyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium
CID 59128216
3-methyl-2-[(1-propylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 66612019
(2Z)-3-methyl-2-[[1-[3-[4-[1-[3-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole
CID 177455757
11-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoic acid
CID 124635360
2-[[1-(2-bromoethyl)quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide
CID 162308315
(2Z)-2-[[1-[3-(1,2-dimethylaziridin-1-ium-1-yl)propyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole
CID 153061943
[7-dimethylazaniumylidene-1,9-bis[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium
CID 91258830
3-[dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium tetraiodide
CID 15817745
(2E)-5-chloro-3-methyl-2-[(1-pentylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole bromide
CID 12001046

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium?
The IUPAC name of 3-[dimethyl-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium (CID 91051744) is 3-[dimethyl-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium.
What is the SMILES notation for 3-[dimethyl-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium?
The canonical SMILES for 3-[dimethyl-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium is CN1C(=Cc2cc[n+](CCCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]3ccc(C=C4Sc5ccccc5N4C)c4ccccc43)c3ccccc23)Sc2ccccc21.
What is the InChIKey of 3-[dimethyl-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium?
The InChIKey is LXUJAYDZNJEWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60N6S2/c1-51-45-23-11-13-25-47(45)57-49(51)37-39-27-31-53(43-21-9-7-19-41(39)43)29-15-16-33-55(3,4)35-18-36-56(5,6)34-17-30-54-32-28-40(42-20-8-10-22-44(42)54)38-50-52(2)46-24-12-14-26-48(46)58-50/h7-14,19-28,31-32,37-38H,15-18,29-30,33-36H2,1-6H3/q+4.
What are the key properties of 3-[dimethyl-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium?
3-[dimethyl-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium has a molecular weight of 809.21 g/mol, XLogP of 10.06, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]butyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium is sourced from PubChem (CID 91051744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).