3-[2-[2-[[5,6-dimethyl-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl-trimethylazanium

C35H53N4S2+3 — CID 59986767

About 3-[2-[2-[[5,6-dimethyl-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl-trimethylazanium

3-[2-[2-[[5,6-dimethyl-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl-trimethylazanium (PubChem CID 59986767) has the molecular formula C35H53N4S2+3 and a molecular weight of 593.97 g/mol. Its IUPAC name is 3-[2-[2-[[5,6-dimethyl-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[2-[2-[[5,6-dimethyl-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl-trimethylazanium
• PubChem CID: 59986767
• Molecular Formula: C35H53N4S2+3
• Molecular Weight: 593.97 g/mol
• Exact Mass: 593.37
• IUPAC Name: 3-[2-[2-[[5,6-dimethyl-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl-trimethylazanium
• SMILES: CCC(=Cc1sc2cc(C)c(C)cc2[n+]1CCC[N+](C)(C)C)C=C1Sc2cc(C)c(C)cc2N1CCC[N+](C)(C)C
• InChI: InChI=1S/C35H53N4S2/c1-12-29(23-34-36(15-13-17-38(6,7)8)30-19-25(2)27(4)21-32(30)40-34)24-35-37(16-14-18-39(9,10)11)31-20-26(3)28(5)22-33(31)41-35/h19-24H,12-18H2,1-11H3/q+3
• InChIKey: HLIDEZWRBCMJEV-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.97
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[5,6-dimethyl-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl-trimethylazanium?

The IUPAC name of 3-[2-[2-[[5,6-dimethyl-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl-trimethylazanium (CID 59986767) is 3-[2-[2-[[5,6-dimethyl-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl-trimethylazanium.

What is the SMILES notation for 3-[2-[2-[[5,6-dimethyl-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl-trimethylazanium?

The canonical SMILES for 3-[2-[2-[[5,6-dimethyl-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl-trimethylazanium is CCC(=Cc1sc2cc(C)c(C)cc2[n+]1CCC[N+](C)(C)C)C=C1Sc2cc(C)c(C)cc2N1CCC[N+](C)(C)C.

What is the InChIKey of 3-[2-[2-[[5,6-dimethyl-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl-trimethylazanium?

The InChIKey is HLIDEZWRBCMJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N4S2/c1-12-29(23-34-36(15-13-17-38(6,7)8)30-19-25(2)27(4)21-32(30)40-34)24-35-37(16-14-18-39(9,10)11)31-20-26(3)28(5)22-33(31)41-35/h19-24H,12-18H2,1-11H3/q+3.

What are the key properties of 3-[2-[2-[[5,6-dimethyl-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl-trimethylazanium?

3-[2-[2-[[5,6-dimethyl-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl-trimethylazanium has a molecular weight of 593.97 g/mol, XLogP of 7.86, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[5,6-dimethyl-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl-trimethylazanium is sourced from PubChem (CID 59986767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).