trimethyl-[2-[[(2Z)-3-methyl-2-[[2-methyl-3-[[3-methyl-6-[2-(trimethylazaniumyl)ethylsulfamoyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonylamino]ethyl]azanium

C34H49N6O4S4+3 — CID 123999183

IUPACtrimethyl-[2-[[(2Z)-3-methyl-2-[[2-methyl-3-[[3-methyl-6-[2-(trimethylazaniumyl)ethylsulfamoyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonylamino]ethyl]azanium
SMILESCC1=C(/C=C2\Sc3cc(S(=O)(=O)NCC[N+](C)(C)C)ccc3N2C)CCC1=Cc1sc2cc(S(=O)(=O)NCC[N+](C)(C)C)ccc2[n+]1C
InChIInChI=1S/C34H49N6O4S4/c1-24-25(20-33-37(2)29-14-12-27(22-31(29)45-33)47(41,42)35-16-18-39(4,5)6)10-11-26(24)21-34-38(3)30-15-13-28(23-32(30)46-34)48(43,44)36-17-19-40(7,8)9/h12-15,20-23,35-36H,10-11,16-19H2,1-9H3/q+3
InChIKeyYSIGWCQRXLICRC-UHFFFAOYSA-N
MW734.07 g/mol
LogP4.27
Rot. Bonds12

About trimethyl-[2-[[(2Z)-3-methyl-2-[[2-methyl-3-[[3-methyl-6-[2-(trimethylazaniumyl)ethylsulfamoyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonylamino]ethyl]azanium

trimethyl-[2-[[(2Z)-3-methyl-2-[[2-methyl-3-[[3-methyl-6-[2-(trimethylazaniumyl)ethylsulfamoyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonylamino]ethyl]azanium (PubChem CID 123999183) has the molecular formula C34H49N6O4S4+3 and a molecular weight of 734.07 g/mol. Its IUPAC name is trimethyl-[2-[[(2Z)-3-methyl-2-[[2-methyl-3-[[3-methyl-6-[2-(trimethylazaniumyl)ethylsulfamoyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonylamino]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[[(2Z)-3-methyl-2-[[2-methyl-3-[[3-methyl-6-[2-(trimethylazaniumyl)ethylsulfamoyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonylamino]ethyl]azanium
PubChem CID123999183
Molecular FormulaC34H49N6O4S4+3
Molecular Weight734.07 g/mol
Exact Mass733.27
IUPAC Nametrimethyl-[2-[[(2Z)-3-methyl-2-[[2-methyl-3-[[3-methyl-6-[2-(trimethylazaniumyl)ethylsulfamoyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonylamino]ethyl]azanium
SMILESCC1=C(/C=C2\Sc3cc(S(=O)(=O)NCC[N+](C)(C)C)ccc3N2C)CCC1=Cc1sc2cc(S(=O)(=O)NCC[N+](C)(C)C)ccc2[n+]1C
InChIInChI=1S/C34H49N6O4S4/c1-24-25(20-33-37(2)29-14-12-27(22-31(29)45-33)47(41,42)35-16-18-39(4,5)6)10-11-26(24)21-34-38(3)30-15-13-28(23-32(30)46-34)48(43,44)36-17-19-40(7,8)9/h12-15,20-23,35-36H,10-11,16-19H2,1-9H3/q+3
InChIKeyYSIGWCQRXLICRC-UHFFFAOYSA-N
XLogP4.27
TPSA99.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500734.07
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze trimethyl-[2-[[(2Z)-3-methyl-2-[[2-methyl-3-[[3-methyl-6-[2-(trimethylazaniumyl)ethylsulfamoyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonylamino]ethyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

2-[(2-ethylidene-3-methyl-1,3-benzothiazol-6-yl)sulfonylamino]ethyl-trimethylazanium
CID 123842618
(2Z)-2-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3,6-dimethyl-1,3-benzothiazole
CID 58081994
(4Z)-4-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 177456264
2-[[5-(4-chlorophenyl)-3-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3,6-dimethyl-1,3-benzothiazole
CID 72519787
(2Z)-2-[(6-ethoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole iodide
CID 134101034
(2Z)-6-methoxy-2-[(2E,4E,6E)-7-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-3-methyl-1,3-benzothiazole
CID 122534805
3-[[2-[[1,6-dimethyl-2-[4-(trimethylazaniumyl)butyl]pyrimidin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole-6-carbonyl]amino]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium
CID 174288397
2-[2-[3-[2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-methylcyclohepten-1-yl]ethenyl]-3-methylbenzo[f][1,3]benzothiazol-3-ium
CID 58697447
(2Z)-2-[(2E,4E,6E)-7-(6-ethyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-6-methoxy-3-methyl-1,3-benzothiazole
CID 159020566
3,6-dimethyl-2-[(Z)-(5-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium iodide
CID 146051259
(2Z)-2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole
CID 140623473
2-[(E)-2-[2-chloro-3-[(2Z)-2-(3-dodecyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium
CID 90797113

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[[(2Z)-3-methyl-2-[[2-methyl-3-[[3-methyl-6-[2-(trimethylazaniumyl)ethylsulfamoyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonylamino]ethyl]azanium?
The IUPAC name of trimethyl-[2-[[(2Z)-3-methyl-2-[[2-methyl-3-[[3-methyl-6-[2-(trimethylazaniumyl)ethylsulfamoyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonylamino]ethyl]azanium (CID 123999183) is trimethyl-[2-[[(2Z)-3-methyl-2-[[2-methyl-3-[[3-methyl-6-[2-(trimethylazaniumyl)ethylsulfamoyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonylamino]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[[(2Z)-3-methyl-2-[[2-methyl-3-[[3-methyl-6-[2-(trimethylazaniumyl)ethylsulfamoyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonylamino]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[[(2Z)-3-methyl-2-[[2-methyl-3-[[3-methyl-6-[2-(trimethylazaniumyl)ethylsulfamoyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonylamino]ethyl]azanium is CC1=C(/C=C2\Sc3cc(S(=O)(=O)NCC[N+](C)(C)C)ccc3N2C)CCC1=Cc1sc2cc(S(=O)(=O)NCC[N+](C)(C)C)ccc2[n+]1C.
What is the InChIKey of trimethyl-[2-[[(2Z)-3-methyl-2-[[2-methyl-3-[[3-methyl-6-[2-(trimethylazaniumyl)ethylsulfamoyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonylamino]ethyl]azanium?
The InChIKey is YSIGWCQRXLICRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N6O4S4/c1-24-25(20-33-37(2)29-14-12-27(22-31(29)45-33)47(41,42)35-16-18-39(4,5)6)10-11-26(24)21-34-38(3)30-15-13-28(23-32(30)46-34)48(43,44)36-17-19-40(7,8)9/h12-15,20-23,35-36H,10-11,16-19H2,1-9H3/q+3.
What are the key properties of trimethyl-[2-[[(2Z)-3-methyl-2-[[2-methyl-3-[[3-methyl-6-[2-(trimethylazaniumyl)ethylsulfamoyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonylamino]ethyl]azanium?
trimethyl-[2-[[(2Z)-3-methyl-2-[[2-methyl-3-[[3-methyl-6-[2-(trimethylazaniumyl)ethylsulfamoyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonylamino]ethyl]azanium has a molecular weight of 734.07 g/mol, XLogP of 4.27, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[[(2Z)-3-methyl-2-[[2-methyl-3-[[3-methyl-6-[2-(trimethylazaniumyl)ethylsulfamoyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonylamino]ethyl]azanium is sourced from PubChem (CID 123999183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).