triethyl-[2-[[5-phenyl-2-[[1-[[2-(triethylazaniumyl)phenyl]methyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methyl]phenyl]azanium

C51H57N4S2+3 — CID 59085237

IUPACtriethyl-[2-[[5-phenyl-2-[[1-[[2-(triethylazaniumyl)phenyl]methyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methyl]phenyl]azanium
SMILESCC[N+](CC)(CC)c1ccccc1CN1C(=Cc2sc3ccc4ccccc4c3[n+]2Cc2ccccc2[N+](CC)(CC)CC)Sc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C51H57N4S2/c1-7-54(8-2,9-3)45-28-20-17-25-41(45)36-52-44-34-40(38-22-14-13-15-23-38)31-32-47(44)56-49(52)35-50-53(51-43-27-19-16-24-39(43)30-33-48(51)57-50)37-42-26-18-21-29-46(42)55(10-4,11-5)12-6/h13-35H,7-12,36-37H2,1-6H3/q+3
InChIKeyTXCHYTLDYQSJCQ-UHFFFAOYSA-N
MW790.18 g/mol
LogP12.90
Rot. Bonds14

About triethyl-[2-[[5-phenyl-2-[[1-[[2-(triethylazaniumyl)phenyl]methyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methyl]phenyl]azanium

triethyl-[2-[[5-phenyl-2-[[1-[[2-(triethylazaniumyl)phenyl]methyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methyl]phenyl]azanium (PubChem CID 59085237) has the molecular formula C51H57N4S2+3 and a molecular weight of 790.18 g/mol. Its IUPAC name is triethyl-[2-[[5-phenyl-2-[[1-[[2-(triethylazaniumyl)phenyl]methyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methyl]phenyl]azanium.

Molecular Properties

Compound Nametriethyl-[2-[[5-phenyl-2-[[1-[[2-(triethylazaniumyl)phenyl]methyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methyl]phenyl]azanium
PubChem CID59085237
Molecular FormulaC51H57N4S2+3
Molecular Weight790.18 g/mol
Exact Mass789.40
IUPAC Nametriethyl-[2-[[5-phenyl-2-[[1-[[2-(triethylazaniumyl)phenyl]methyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methyl]phenyl]azanium
SMILESCC[N+](CC)(CC)c1ccccc1CN1C(=Cc2sc3ccc4ccccc4c3[n+]2Cc2ccccc2[N+](CC)(CC)CC)Sc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C51H57N4S2/c1-7-54(8-2,9-3)45-28-20-17-25-41(45)36-52-44-34-40(38-22-14-13-15-23-38)31-32-47(44)56-49(52)35-50-53(51-43-27-19-16-24-39(43)30-33-48(51)57-50)37-42-26-18-21-29-46(42)55(10-4,11-5)12-6/h13-35H,7-12,36-37H2,1-6H3/q+3
InChIKeyTXCHYTLDYQSJCQ-UHFFFAOYSA-N
XLogP12.90
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.18
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze triethyl-[2-[[5-phenyl-2-[[1-[[2-(triethylazaniumyl)phenyl]methyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methyl]phenyl]azanium with MolForge

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Related Compounds

4-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonate
CID 59961149
2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium perchlorate
CID 160673546
4-[5-phenyl-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonate
CID 59913702
3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 54269624
3-[5-chloro-2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 59870347
3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethane;N-ethylethanamine
CID 158489362
3-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole
CID 71213870
4-[2-[2-[[1-[2-(4-carboxylatophenyl)sulfanylethyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]ethylsulfanyl]benzoate
CID 59045403
3-ethyl-2-[[7-[(3-ethyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-phenyl-1,3-benzothiazole
CID 74075189
1-ethyl-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]thieno[3,2-e][1,3]benzothiazol-1-ium
CID 22332363
(2Z)-5-phenyl-3-(2-phenylethyl)-2-[(2Z)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazole
CID 59935600
3-[5,6-dichloro-2-[[5,6-dichloro-1-ethyl-3-[3-oxo-3-[6-[5-phenyl-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexylamino]propyl]benzimidazol-2-ylidene]methyl]-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate
CID 59096498

Frequently Asked Questions

What is the IUPAC name of triethyl-[2-[[5-phenyl-2-[[1-[[2-(triethylazaniumyl)phenyl]methyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methyl]phenyl]azanium?
The IUPAC name of triethyl-[2-[[5-phenyl-2-[[1-[[2-(triethylazaniumyl)phenyl]methyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methyl]phenyl]azanium (CID 59085237) is triethyl-[2-[[5-phenyl-2-[[1-[[2-(triethylazaniumyl)phenyl]methyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methyl]phenyl]azanium.
What is the SMILES notation for triethyl-[2-[[5-phenyl-2-[[1-[[2-(triethylazaniumyl)phenyl]methyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methyl]phenyl]azanium?
The canonical SMILES for triethyl-[2-[[5-phenyl-2-[[1-[[2-(triethylazaniumyl)phenyl]methyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methyl]phenyl]azanium is CC[N+](CC)(CC)c1ccccc1CN1C(=Cc2sc3ccc4ccccc4c3[n+]2Cc2ccccc2[N+](CC)(CC)CC)Sc2ccc(-c3ccccc3)cc21.
What is the InChIKey of triethyl-[2-[[5-phenyl-2-[[1-[[2-(triethylazaniumyl)phenyl]methyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methyl]phenyl]azanium?
The InChIKey is TXCHYTLDYQSJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57N4S2/c1-7-54(8-2,9-3)45-28-20-17-25-41(45)36-52-44-34-40(38-22-14-13-15-23-38)31-32-47(44)56-49(52)35-50-53(51-43-27-19-16-24-39(43)30-33-48(51)57-50)37-42-26-18-21-29-46(42)55(10-4,11-5)12-6/h13-35H,7-12,36-37H2,1-6H3/q+3.
What are the key properties of triethyl-[2-[[5-phenyl-2-[[1-[[2-(triethylazaniumyl)phenyl]methyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methyl]phenyl]azanium?
triethyl-[2-[[5-phenyl-2-[[1-[[2-(triethylazaniumyl)phenyl]methyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methyl]phenyl]azanium has a molecular weight of 790.18 g/mol, XLogP of 12.90, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[2-[[5-phenyl-2-[[1-[[2-(triethylazaniumyl)phenyl]methyl]benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]methyl]phenyl]azanium is sourced from PubChem (CID 59085237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).