trimethyl-[3-[2-[2-[[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl]azanium

C31H45N4S2+3 — CID 58716187

About trimethyl-[3-[2-[2-[[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl]azanium

trimethyl-[3-[2-[2-[[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl]azanium (PubChem CID 58716187) has the molecular formula C31H45N4S2+3 and a molecular weight of 537.86 g/mol. Its IUPAC name is trimethyl-[3-[2-[2-[[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl]azanium.

Molecular Properties

• Compound Name: trimethyl-[3-[2-[2-[[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl]azanium
• PubChem CID: 58716187
• Molecular Formula: C31H45N4S2+3
• Molecular Weight: 537.86 g/mol
• Exact Mass: 537.31
• IUPAC Name: trimethyl-[3-[2-[2-[[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl]azanium
• SMILES: CCC(=Cc1sc2ccccc2[n+]1CCC[N+](C)(C)C)C=C1Sc2ccccc2N1CCC[N+](C)(C)C
• InChI: InChI=1S/C31H45N4S2/c1-8-25(23-30-32(19-13-21-34(2,3)4)26-15-9-11-17-28(26)36-30)24-31-33(20-14-22-35(5,6)7)27-16-10-12-18-29(27)37-31/h9-12,15-18,23-24H,8,13-14,19-22H2,1-7H3/q+3
• InChIKey: VAWHVDJMOFTVNS-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.86
LogP ≤ 5	6.63
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 trimethyl-[3-[2-[2-[[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl]azanium?

The IUPAC name of trimethyl-[3-[2-[2-[[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl]azanium (CID 58716187) is trimethyl-[3-[2-[2-[[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl]azanium.

What is the SMILES notation for trimethyl-[3-[2-[2-[[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl]azanium?

The canonical SMILES for trimethyl-[3-[2-[2-[[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl]azanium is CCC(=Cc1sc2ccccc2[n+]1CCC[N+](C)(C)C)C=C1Sc2ccccc2N1CCC[N+](C)(C)C.

What is the InChIKey of trimethyl-[3-[2-[2-[[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl]azanium?

The InChIKey is VAWHVDJMOFTVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N4S2/c1-8-25(23-30-32(19-13-21-34(2,3)4)26-15-9-11-17-28(26)36-30)24-31-33(20-14-22-35(5,6)7)27-16-10-12-18-29(27)37-31/h9-12,15-18,23-24H,8,13-14,19-22H2,1-7H3/q+3.

What are the key properties of trimethyl-[3-[2-[2-[[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl]azanium?

trimethyl-[3-[2-[2-[[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl]azanium has a molecular weight of 537.86 g/mol, XLogP of 6.63, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[3-[2-[2-[[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl]azanium is sourced from PubChem (CID 58716187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).