2-[1-[5-[4-(1,3-benzothiazol-2-yl)pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]-1,3-benzothiazole;3-[4-(1,3-benzothiazol-2-yl)pyridin-1-ium-1-yl]propyl-trimethylazanium;carbanide;2-(1-decylpyridin-1-ium-4-yl)-1,3-benzothiazole;2-(1-hexylpyridin-1-ium-4-yl)-1,3-benzothiazole;methane;2-[1-(2-methoxyethyl)pyridin-1-ium-4-yl]-1,3-benzothiazole;1-methyl-2-(1-methylpyridin-1-ium-4-yl)benzimidazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-thiazole;2-(1,2,6-trimethylpyridin-1-ium-4-yl)-1,3-benzothiazole

C176H206N24O2S9+4 — CID 167561145

About 2-[1-[5-[4-(1,3-benzothiazol-2-yl)pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]-1,3-benzothiazole;3-[4-(1,3-benzothiazol-2-yl)pyridin-1-ium-1-yl]propyl-trimethylazanium;carbanide;2-(1-decylpyridin-1-ium-4-yl)-1,3-benzothiazole;2-(1-hexylpyridin-1-ium-4-yl)-1,3-benzothiazole;methane;2-[1-(2-methoxyethyl)pyridin-1-ium-4-yl]-1,3-benzothiazole;1-methyl-2-(1-methylpyridin-1-ium-4-yl)benzimidazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-thiazole;2-(1,2,6-trimethylpyridin-1-ium-4-yl)-1,3-benzothiazole

2-[1-[5-[4-(1,3-benzothiazol-2-yl)pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]-1,3-benzothiazole;3-[4-(1,3-benzothiazol-2-yl)pyridin-1-ium-1-yl]propyl-trimethylazanium;carbanide;2-(1-decylpyridin-1-ium-4-yl)-1,3-benzothiazole;2-(1-hexylpyridin-1-ium-4-yl)-1,3-benzothiazole;methane;2-[1-(2-methoxyethyl)pyridin-1-ium-4-yl]-1,3-benzothiazole;1-methyl-2-(1-methylpyridin-1-ium-4-yl)benzimidazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-thiazole;2-(1,2,6-trimethylpyridin-1-ium-4-yl)-1,3-benzothiazole (PubChem CID 167561145) has the molecular formula C176H206N24O2S9+4 and a molecular weight of 2978.35 g/mol. Its IUPAC name is 2-[1-[5-[4-(1,3-benzothiazol-2-yl)pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]-1,3-benzothiazole;3-[4-(1,3-benzothiazol-2-yl)pyridin-1-ium-1-yl]propyl-trimethylazanium;carbanide;2-(1-decylpyridin-1-ium-4-yl)-1,3-benzothiazole;2-(1-hexylpyridin-1-ium-4-yl)-1,3-benzothiazole;methane;2-[1-(2-methoxyethyl)pyridin-1-ium-4-yl]-1,3-benzothiazole;1-methyl-2-(1-methylpyridin-1-ium-4-yl)benzimidazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-thiazole;2-(1,2,6-trimethylpyridin-1-ium-4-yl)-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[1-[5-[4-(1,3-benzothiazol-2-yl)pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]-1,3-benzothiazole;3-[4-(1,3-benzothiazol-2-yl)pyridin-1-ium-1-yl]propyl-trimethylazanium;carbanide;2-(1-decylpyridin-1-ium-4-yl)-1,3-benzothiazole;2-(1-hexylpyridin-1-ium-4-yl)-1,3-benzothiazole;methane;2-[1-(2-methoxyethyl)pyridin-1-ium-4-yl]-1,3-benzothiazole;1-methyl-2-(1-methylpyridin-1-ium-4-yl)benzimidazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-thiazole;2-(1,2,6-trimethylpyridin-1-ium-4-yl)-1,3-benzothiazole
• PubChem CID: 167561145
• Molecular Formula: C176H206N24O2S9+4
• Molecular Weight: 2978.35 g/mol
• Exact Mass: 2975.42
• IUPAC Name: 2-[1-[5-[4-(1,3-benzothiazol-2-yl)pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]-1,3-benzothiazole;3-[4-(1,3-benzothiazol-2-yl)pyridin-1-ium-1-yl]propyl-trimethylazanium;carbanide;2-(1-decylpyridin-1-ium-4-yl)-1,3-benzothiazole;2-(1-hexylpyridin-1-ium-4-yl)-1,3-benzothiazole;methane;2-[1-(2-methoxyethyl)pyridin-1-ium-4-yl]-1,3-benzothiazole;1-methyl-2-(1-methylpyridin-1-ium-4-yl)benzimidazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-thiazole;2-(1,2,6-trimethylpyridin-1-ium-4-yl)-1,3-benzothiazole
• SMILES: C.C.CCCCCCCCCC[n+]1ccc(-c2nc3ccccc3s2)cc1.CCCCCC[n+]1ccc(-c2nc3ccccc3s2)cc1.COCC[n+]1ccc(-c2nc3ccccc3s2)cc1.C[N+](C)(C)CCC[n+]1ccc(-c2nc3ccccc3s2)cc1.C[n+]1ccc(-c2nc3ccccc3o2)cc1.C[n+]1ccc(-c2nc3ccccc3s2)cc1.C[n+]1ccc(-c2nccs2)cc1.Cc1cc(-c2nc3ccccc3s2)cc(C)[n+]1C.Cn1c(-c2cc[n+](C)cc2)nc2ccccc21.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].c1ccc2sc(-c3cc[n+](CCCCC[n+]4ccc(-c5nc6ccccc6s5)cc4)cc3)nc2c1
• InChI: InChI=1S/C29H26N4S2.C22H29N2S.C18H23N3S.C18H21N2S.C15H15N2OS.C15H15N2S.C14H14N3.C13H11N2O.C13H11N2S.C9H9N2S.2CH4.8CH3/c1(6-16-32-18-12-22(13-19-32)28-30-24-8-2-4-10-26(24)34-28)7-17-33-20-14-23(15-21-33)29-31-25-9-3-5-11-27(25)35-29;1-2-3-4-5-6-7-8-11-16-24-17-14-19(15-18-24)22-23-20-12-9-10-13-21(20)25-22;1-21(2,3)14-6-11-20-12-9-15(10-13-20)18-19-16-7-4-5-8-17(16)22-18;1-2-3-4-7-12-20-13-10-15(11-14-20)18-19-16-8-5-6-9-17(16)21-18;1-18-11-10-17-8-6-12(7-9-17)15-16-13-4-2-3-5-14(13)19-15;1-10-8-12(9-11(2)17(10)3)15-16-13-6-4-5-7-14(13)18-15;1-16-9-7-11(8-10-16)14-15-12-5-3-4-6-13(12)17(14)2;2*1-15-8-6-10(7-9-15)13-14-11-4-2-3-5-12(11)16-13;1-11-5-2-8(3-6-11)9-10-4-7-12-9;;;;;;;;;;/h2-5,8-15,18-21H,1,6-7,16-17H2;9-10,12-15,17-18H,2-8,11,16H2,1H3;4-5,7-10,12-13H,6,11,14H2,1-3H3;5-6,8-11,13-14H,2-4,7,12H2,1H3;2-9H,10-11H2,1H3;4-9H,1-3H3;3-10H,1-2H3;2*2-9H,1H3;2-7H,1H3;2*1H4;8*1H3/q+2;+1;+2;7*+1;;;8*-1
• InChIKey: DRDFSINIUHEMRO-UHFFFAOYSA-N
• XLogP: 41.24
• TPSA: 211.77 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 38
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2978.35
LogP ≤ 5	41.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 2-[1-[5-[4-(1,3-benzothiazol-2-yl)pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]-1,3-benzothiazole;3-[4-(1,3-benzothiazol-2-yl)pyridin-1-ium-1-yl]propyl-trimethylazanium;carbanide;2-(1-decylpyridin-1-ium-4-yl)-1,3-benzothiazole;2-(1-hexylpyridin-1-ium-4-yl)-1,3-benzothiazole;methane;2-[1-(2-methoxyethyl)pyridin-1-ium-4-yl]-1,3-benzothiazole;1-methyl-2-(1-methylpyridin-1-ium-4-yl)benzimidazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-thiazole;2-(1,2,6-trimethylpyridin-1-ium-4-yl)-1,3-benzothiazole?

The IUPAC name of 2-[1-[5-[4-(1,3-benzothiazol-2-yl)pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]-1,3-benzothiazole;3-[4-(1,3-benzothiazol-2-yl)pyridin-1-ium-1-yl]propyl-trimethylazanium;carbanide;2-(1-decylpyridin-1-ium-4-yl)-1,3-benzothiazole;2-(1-hexylpyridin-1-ium-4-yl)-1,3-benzothiazole;methane;2-[1-(2-methoxyethyl)pyridin-1-ium-4-yl]-1,3-benzothiazole;1-methyl-2-(1-methylpyridin-1-ium-4-yl)benzimidazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-thiazole;2-(1,2,6-trimethylpyridin-1-ium-4-yl)-1,3-benzothiazole (CID 167561145) is 2-[1-[5-[4-(1,3-benzothiazol-2-yl)pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]-1,3-benzothiazole;3-[4-(1,3-benzothiazol-2-yl)pyridin-1-ium-1-yl]propyl-trimethylazanium;carbanide;2-(1-decylpyridin-1-ium-4-yl)-1,3-benzothiazole;2-(1-hexylpyridin-1-ium-4-yl)-1,3-benzothiazole;methane;2-[1-(2-methoxyethyl)pyridin-1-ium-4-yl]-1,3-benzothiazole;1-methyl-2-(1-methylpyridin-1-ium-4-yl)benzimidazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-thiazole;2-(1,2,6-trimethylpyridin-1-ium-4-yl)-1,3-benzothiazole.

What is the SMILES notation for 2-[1-[5-[4-(1,3-benzothiazol-2-yl)pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]-1,3-benzothiazole;3-[4-(1,3-benzothiazol-2-yl)pyridin-1-ium-1-yl]propyl-trimethylazanium;carbanide;2-(1-decylpyridin-1-ium-4-yl)-1,3-benzothiazole;2-(1-hexylpyridin-1-ium-4-yl)-1,3-benzothiazole;methane;2-[1-(2-methoxyethyl)pyridin-1-ium-4-yl]-1,3-benzothiazole;1-methyl-2-(1-methylpyridin-1-ium-4-yl)benzimidazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-thiazole;2-(1,2,6-trimethylpyridin-1-ium-4-yl)-1,3-benzothiazole?

The canonical SMILES for 2-[1-[5-[4-(1,3-benzothiazol-2-yl)pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]-1,3-benzothiazole;3-[4-(1,3-benzothiazol-2-yl)pyridin-1-ium-1-yl]propyl-trimethylazanium;carbanide;2-(1-decylpyridin-1-ium-4-yl)-1,3-benzothiazole;2-(1-hexylpyridin-1-ium-4-yl)-1,3-benzothiazole;methane;2-[1-(2-methoxyethyl)pyridin-1-ium-4-yl]-1,3-benzothiazole;1-methyl-2-(1-methylpyridin-1-ium-4-yl)benzimidazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-thiazole;2-(1,2,6-trimethylpyridin-1-ium-4-yl)-1,3-benzothiazole is C.C.CCCCCCCCCC[n+]1ccc(-c2nc3ccccc3s2)cc1.CCCCCC[n+]1ccc(-c2nc3ccccc3s2)cc1.COCC[n+]1ccc(-c2nc3ccccc3s2)cc1.C[N+](C)(C)CCC[n+]1ccc(-c2nc3ccccc3s2)cc1.C[n+]1ccc(-c2nc3ccccc3o2)cc1.C[n+]1ccc(-c2nc3ccccc3s2)cc1.C[n+]1ccc(-c2nccs2)cc1.Cc1cc(-c2nc3ccccc3s2)cc(C)[n+]1C.Cn1c(-c2cc[n+](C)cc2)nc2ccccc21.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].c1ccc2sc(-c3cc[n+](CCCCC[n+]4ccc(-c5nc6ccccc6s5)cc4)cc3)nc2c1.

What is the InChIKey of 2-[1-[5-[4-(1,3-benzothiazol-2-yl)pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]-1,3-benzothiazole;3-[4-(1,3-benzothiazol-2-yl)pyridin-1-ium-1-yl]propyl-trimethylazanium;carbanide;2-(1-decylpyridin-1-ium-4-yl)-1,3-benzothiazole;2-(1-hexylpyridin-1-ium-4-yl)-1,3-benzothiazole;methane;2-[1-(2-methoxyethyl)pyridin-1-ium-4-yl]-1,3-benzothiazole;1-methyl-2-(1-methylpyridin-1-ium-4-yl)benzimidazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-thiazole;2-(1,2,6-trimethylpyridin-1-ium-4-yl)-1,3-benzothiazole?

The InChIKey is DRDFSINIUHEMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4S2.C22H29N2S.C18H23N3S.C18H21N2S.C15H15N2OS.C15H15N2S.C14H14N3.C13H11N2O.C13H11N2S.C9H9N2S.2CH4.8CH3/c1(6-16-32-18-12-22(13-19-32)28-30-24-8-2-4-10-26(24)34-28)7-17-33-20-14-23(15-21-33)29-31-25-9-3-5-11-27(25)35-29;1-2-3-4-5-6-7-8-11-16-24-17-14-19(15-18-24)22-23-20-12-9-10-13-21(20)25-22;1-21(2,3)14-6-11-20-12-9-15(10-13-20)18-19-16-7-4-5-8-17(16)22-18;1-2-3-4-7-12-20-13-10-15(11-14-20)18-19-16-8-5-6-9-17(16)21-18;1-18-11-10-17-8-6-12(7-9-17)15-16-13-4-2-3-5-14(13)19-15;1-10-8-12(9-11(2)17(10)3)15-16-13-6-4-5-7-14(13)18-15;1-16-9-7-11(8-10-16)14-15-12-5-3-4-6-13(12)17(14)2;2*1-15-8-6-10(7-9-15)13-14-11-4-2-3-5-12(11)16-13;1-11-5-2-8(3-6-11)9-10-4-7-12-9;;;;;;;;;;/h2-5,8-15,18-21H,1,6-7,16-17H2;9-10,12-15,17-18H,2-8,11,16H2,1H3;4-5,7-10,12-13H,6,11,14H2,1-3H3;5-6,8-11,13-14H,2-4,7,12H2,1H3;2-9H,10-11H2,1H3;4-9H,1-3H3;3-10H,1-2H3;2*2-9H,1H3;2-7H,1H3;2*1H4;8*1H3/q+2;+1;+2;7*+1;;;8*-1.

What are the key properties of 2-[1-[5-[4-(1,3-benzothiazol-2-yl)pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]-1,3-benzothiazole;3-[4-(1,3-benzothiazol-2-yl)pyridin-1-ium-1-yl]propyl-trimethylazanium;carbanide;2-(1-decylpyridin-1-ium-4-yl)-1,3-benzothiazole;2-(1-hexylpyridin-1-ium-4-yl)-1,3-benzothiazole;methane;2-[1-(2-methoxyethyl)pyridin-1-ium-4-yl]-1,3-benzothiazole;1-methyl-2-(1-methylpyridin-1-ium-4-yl)benzimidazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-thiazole;2-(1,2,6-trimethylpyridin-1-ium-4-yl)-1,3-benzothiazole?

2-[1-[5-[4-(1,3-benzothiazol-2-yl)pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]-1,3-benzothiazole;3-[4-(1,3-benzothiazol-2-yl)pyridin-1-ium-1-yl]propyl-trimethylazanium;carbanide;2-(1-decylpyridin-1-ium-4-yl)-1,3-benzothiazole;2-(1-hexylpyridin-1-ium-4-yl)-1,3-benzothiazole;methane;2-[1-(2-methoxyethyl)pyridin-1-ium-4-yl]-1,3-benzothiazole;1-methyl-2-(1-methylpyridin-1-ium-4-yl)benzimidazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-thiazole;2-(1,2,6-trimethylpyridin-1-ium-4-yl)-1,3-benzothiazole has a molecular weight of 2978.35 g/mol, XLogP of 41.24, 38 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-[4-(1,3-benzothiazol-2-yl)pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]-1,3-benzothiazole;3-[4-(1,3-benzothiazol-2-yl)pyridin-1-ium-1-yl]propyl-trimethylazanium;carbanide;2-(1-decylpyridin-1-ium-4-yl)-1,3-benzothiazole;2-(1-hexylpyridin-1-ium-4-yl)-1,3-benzothiazole;methane;2-[1-(2-methoxyethyl)pyridin-1-ium-4-yl]-1,3-benzothiazole;1-methyl-2-(1-methylpyridin-1-ium-4-yl)benzimidazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-benzoxazole;2-(1-methylpyridin-1-ium-4-yl)-1,3-thiazole;2-(1,2,6-trimethylpyridin-1-ium-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 167561145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).