5-[5-chloro-2-[2-[[5-chloro-3-[6-(trimethylazaniumyl)hexyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentyl-trimethylazanium

C36H53Cl2N4S2+3 — CID 59076362

About 5-[5-chloro-2-[2-[[5-chloro-3-[6-(trimethylazaniumyl)hexyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentyl-trimethylazanium

5-[5-chloro-2-[2-[[5-chloro-3-[6-(trimethylazaniumyl)hexyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentyl-trimethylazanium (PubChem CID 59076362) has the molecular formula C36H53Cl2N4S2+3 and a molecular weight of 676.89 g/mol. Its IUPAC name is 5-[5-chloro-2-[2-[[5-chloro-3-[6-(trimethylazaniumyl)hexyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentyl-trimethylazanium.

Molecular Properties

• Compound Name: 5-[5-chloro-2-[2-[[5-chloro-3-[6-(trimethylazaniumyl)hexyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentyl-trimethylazanium
• PubChem CID: 59076362
• Molecular Formula: C36H53Cl2N4S2+3
• Molecular Weight: 676.89 g/mol
• Exact Mass: 675.31
• IUPAC Name: 5-[5-chloro-2-[2-[[5-chloro-3-[6-(trimethylazaniumyl)hexyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentyl-trimethylazanium
• SMILES: CCC(=Cc1sc2ccc(Cl)cc2[n+]1CCCCC[N+](C)(C)C)C=C1Sc2ccc(Cl)cc2N1CCCCCC[N+](C)(C)C
• InChI: InChI=1S/C36H53Cl2N4S2/c1-8-28(25-36-40(21-13-11-15-23-42(5,6)7)32-27-30(38)17-19-34(32)44-36)24-35-39(20-12-9-10-14-22-41(2,3)4)31-26-29(37)16-18-33(31)43-35/h16-19,24-27H,8-15,20-23H2,1-7H3/q+3
• InChIKey: OEXJINIPCBVYIK-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.89
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-[2-[[5-chloro-3-[6-(trimethylazaniumyl)hexyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentyl-trimethylazanium?

The IUPAC name of 5-[5-chloro-2-[2-[[5-chloro-3-[6-(trimethylazaniumyl)hexyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentyl-trimethylazanium (CID 59076362) is 5-[5-chloro-2-[2-[[5-chloro-3-[6-(trimethylazaniumyl)hexyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentyl-trimethylazanium.

What is the SMILES notation for 5-[5-chloro-2-[2-[[5-chloro-3-[6-(trimethylazaniumyl)hexyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentyl-trimethylazanium?

The canonical SMILES for 5-[5-chloro-2-[2-[[5-chloro-3-[6-(trimethylazaniumyl)hexyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentyl-trimethylazanium is CCC(=Cc1sc2ccc(Cl)cc2[n+]1CCCCC[N+](C)(C)C)C=C1Sc2ccc(Cl)cc2N1CCCCCC[N+](C)(C)C.

What is the InChIKey of 5-[5-chloro-2-[2-[[5-chloro-3-[6-(trimethylazaniumyl)hexyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentyl-trimethylazanium?

The InChIKey is OEXJINIPCBVYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53Cl2N4S2/c1-8-28(25-36-40(21-13-11-15-23-42(5,6)7)32-27-30(38)17-19-34(32)44-36)24-35-39(20-12-9-10-14-22-41(2,3)4)31-26-29(37)16-18-33(31)43-35/h16-19,24-27H,8-15,20-23H2,1-7H3/q+3.

What are the key properties of 5-[5-chloro-2-[2-[[5-chloro-3-[6-(trimethylazaniumyl)hexyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentyl-trimethylazanium?

5-[5-chloro-2-[2-[[5-chloro-3-[6-(trimethylazaniumyl)hexyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentyl-trimethylazanium has a molecular weight of 676.89 g/mol, XLogP of 9.89, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-chloro-2-[2-[[5-chloro-3-[6-(trimethylazaniumyl)hexyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentyl-trimethylazanium is sourced from PubChem (CID 59076362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).