bis(2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole);2-[(2,3-dimethyl-1,3-benzothiazol-3-ium-6-yl)sulfonyl-methylamino]ethyl-trimethylazanium;3-[dimethyl-[3-(4-methylidenequinolin-1-yl)propyl]azaniumyl]propyl-[1-[(4E)-4-ethylidenequinolin-1-yl]propyl]-dimethylazanium;2-[(2-ethenyl-3-methyl-1,3-benzothiazol-3-ium-6-yl)sulfonyl-methylamino]ethyl-trimethylazanium

C119H162N16O8S8+8 — CID 157165017

About bis(2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole);2-[(2,3-dimethyl-1,3-benzothiazol-3-ium-6-yl)sulfonyl-methylamino]ethyl-trimethylazanium;3-[dimethyl-[3-(4-methylidenequinolin-1-yl)propyl]azaniumyl]propyl-[1-[(4E)-4-ethylidenequinolin-1-yl]propyl]-dimethylazanium;2-[(2-ethenyl-3-methyl-1,3-benzothiazol-3-ium-6-yl)sulfonyl-methylamino]ethyl-trimethylazanium

bis(2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole);2-[(2,3-dimethyl-1,3-benzothiazol-3-ium-6-yl)sulfonyl-methylamino]ethyl-trimethylazanium;3-[dimethyl-[3-(4-methylidenequinolin-1-yl)propyl]azaniumyl]propyl-[1-[(4E)-4-ethylidenequinolin-1-yl]propyl]-dimethylazanium;2-[(2-ethenyl-3-methyl-1,3-benzothiazol-3-ium-6-yl)sulfonyl-methylamino]ethyl-trimethylazanium (PubChem CID 157165017) has the molecular formula C119H162N16O8S8+8 and a molecular weight of 2201.24 g/mol. Its IUPAC name is bis(2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole);2-[(2,3-dimethyl-1,3-benzothiazol-3-ium-6-yl)sulfonyl-methylamino]ethyl-trimethylazanium;3-[dimethyl-[3-(4-methylidenequinolin-1-yl)propyl]azaniumyl]propyl-[1-[(4E)-4-ethylidenequinolin-1-yl]propyl]-dimethylazanium;2-[(2-ethenyl-3-methyl-1,3-benzothiazol-3-ium-6-yl)sulfonyl-methylamino]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: bis(2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole);2-[(2,3-dimethyl-1,3-benzothiazol-3-ium-6-yl)sulfonyl-methylamino]ethyl-trimethylazanium;3-[dimethyl-[3-(4-methylidenequinolin-1-yl)propyl]azaniumyl]propyl-[1-[(4E)-4-ethylidenequinolin-1-yl]propyl]-dimethylazanium;2-[(2-ethenyl-3-methyl-1,3-benzothiazol-3-ium-6-yl)sulfonyl-methylamino]ethyl-trimethylazanium
• PubChem CID: 157165017
• Molecular Formula: C119H162N16O8S8+8
• Molecular Weight: 2201.24 g/mol
• Exact Mass: 2199.05
• IUPAC Name: bis(2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole);2-[(2,3-dimethyl-1,3-benzothiazol-3-ium-6-yl)sulfonyl-methylamino]ethyl-trimethylazanium;3-[dimethyl-[3-(4-methylidenequinolin-1-yl)propyl]azaniumyl]propyl-[1-[(4E)-4-ethylidenequinolin-1-yl]propyl]-dimethylazanium;2-[(2-ethenyl-3-methyl-1,3-benzothiazol-3-ium-6-yl)sulfonyl-methylamino]ethyl-trimethylazanium
• SMILES: C=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)C(CC)N2C=C/C(=C\C)c3ccccc32)c2ccccc21.C=Cc1sc2cc(S(=O)(=O)N(C)CC[N+](C)(C)C)ccc2[n+]1C.CCCC[n+]1ccc(C=C2Sc3cc(S(=O)(=O)N4CCCCC4)ccc3N2C)c2ccccc21.CCCC[n+]1ccc(C=C2Sc3cc(S(=O)(=O)N4CCCCC4)ccc3N2C)c2ccccc21.Cc1sc2cc(S(=O)(=O)N(C)CC[N+](C)(C)C)ccc2[n+]1C
• InChI: InChI=1S/C34H48N4.2C27H32N3O2S2.C16H25N3O2S2.C15H25N3O2S2/c1-8-29-21-24-36(33-19-13-11-17-31(29)33)34(9-2)38(6,7)27-15-26-37(4,5)25-14-22-35-23-20-28(3)30-16-10-12-18-32(30)35;2*1-3-4-15-29-18-14-21(23-10-6-7-11-24(23)29)19-27-28(2)25-13-12-22(20-26(25)33-27)34(31,32)30-16-8-5-9-17-30;1-7-16-18(3)14-9-8-13(12-15(14)22-16)23(20,21)17(2)10-11-19(4,5)6;1-12-17(3)14-8-7-13(11-15(14)21-12)22(19,20)16(2)9-10-18(4,5)6/h8,10-13,16-21,23-24,34H,3,9,14-15,22,25-27H2,1-2,4-7H3;2*6-7,10-14,18-20H,3-5,8-9,15-17H2,1-2H3;7-9,12H,1,10-11H2,2-6H3;7-8,11H,9-10H2,1-6H3/q+2;2*+1;2*+2/b29-8+
• InChIKey: AMUPDWFDRRKXAC-LXRGYOQUSA-N
• XLogP: 21.48
• TPSA: 178.00 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2201.24
LogP ≤ 5	21.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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 bis(2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole);2-[(2,3-dimethyl-1,3-benzothiazol-3-ium-6-yl)sulfonyl-methylamino]ethyl-trimethylazanium;3-[dimethyl-[3-(4-methylidenequinolin-1-yl)propyl]azaniumyl]propyl-[1-[(4E)-4-ethylidenequinolin-1-yl]propyl]-dimethylazanium;2-[(2-ethenyl-3-methyl-1,3-benzothiazol-3-ium-6-yl)sulfonyl-methylamino]ethyl-trimethylazanium?

The IUPAC name of bis(2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole);2-[(2,3-dimethyl-1,3-benzothiazol-3-ium-6-yl)sulfonyl-methylamino]ethyl-trimethylazanium;3-[dimethyl-[3-(4-methylidenequinolin-1-yl)propyl]azaniumyl]propyl-[1-[(4E)-4-ethylidenequinolin-1-yl]propyl]-dimethylazanium;2-[(2-ethenyl-3-methyl-1,3-benzothiazol-3-ium-6-yl)sulfonyl-methylamino]ethyl-trimethylazanium (CID 157165017) is bis(2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole);2-[(2,3-dimethyl-1,3-benzothiazol-3-ium-6-yl)sulfonyl-methylamino]ethyl-trimethylazanium;3-[dimethyl-[3-(4-methylidenequinolin-1-yl)propyl]azaniumyl]propyl-[1-[(4E)-4-ethylidenequinolin-1-yl]propyl]-dimethylazanium;2-[(2-ethenyl-3-methyl-1,3-benzothiazol-3-ium-6-yl)sulfonyl-methylamino]ethyl-trimethylazanium.

What is the SMILES notation for bis(2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole);2-[(2,3-dimethyl-1,3-benzothiazol-3-ium-6-yl)sulfonyl-methylamino]ethyl-trimethylazanium;3-[dimethyl-[3-(4-methylidenequinolin-1-yl)propyl]azaniumyl]propyl-[1-[(4E)-4-ethylidenequinolin-1-yl]propyl]-dimethylazanium;2-[(2-ethenyl-3-methyl-1,3-benzothiazol-3-ium-6-yl)sulfonyl-methylamino]ethyl-trimethylazanium?

The canonical SMILES for bis(2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole);2-[(2,3-dimethyl-1,3-benzothiazol-3-ium-6-yl)sulfonyl-methylamino]ethyl-trimethylazanium;3-[dimethyl-[3-(4-methylidenequinolin-1-yl)propyl]azaniumyl]propyl-[1-[(4E)-4-ethylidenequinolin-1-yl]propyl]-dimethylazanium;2-[(2-ethenyl-3-methyl-1,3-benzothiazol-3-ium-6-yl)sulfonyl-methylamino]ethyl-trimethylazanium is C=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)C(CC)N2C=C/C(=C\C)c3ccccc32)c2ccccc21.C=Cc1sc2cc(S(=O)(=O)N(C)CC[N+](C)(C)C)ccc2[n+]1C.CCCC[n+]1ccc(C=C2Sc3cc(S(=O)(=O)N4CCCCC4)ccc3N2C)c2ccccc21.CCCC[n+]1ccc(C=C2Sc3cc(S(=O)(=O)N4CCCCC4)ccc3N2C)c2ccccc21.Cc1sc2cc(S(=O)(=O)N(C)CC[N+](C)(C)C)ccc2[n+]1C.

What is the InChIKey of bis(2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole);2-[(2,3-dimethyl-1,3-benzothiazol-3-ium-6-yl)sulfonyl-methylamino]ethyl-trimethylazanium;3-[dimethyl-[3-(4-methylidenequinolin-1-yl)propyl]azaniumyl]propyl-[1-[(4E)-4-ethylidenequinolin-1-yl]propyl]-dimethylazanium;2-[(2-ethenyl-3-methyl-1,3-benzothiazol-3-ium-6-yl)sulfonyl-methylamino]ethyl-trimethylazanium?

The InChIKey is AMUPDWFDRRKXAC-LXRGYOQUSA-N. The full InChI is InChI=1S/C34H48N4.2C27H32N3O2S2.C16H25N3O2S2.C15H25N3O2S2/c1-8-29-21-24-36(33-19-13-11-17-31(29)33)34(9-2)38(6,7)27-15-26-37(4,5)25-14-22-35-23-20-28(3)30-16-10-12-18-32(30)35;2*1-3-4-15-29-18-14-21(23-10-6-7-11-24(23)29)19-27-28(2)25-13-12-22(20-26(25)33-27)34(31,32)30-16-8-5-9-17-30;1-7-16-18(3)14-9-8-13(12-15(14)22-16)23(20,21)17(2)10-11-19(4,5)6;1-12-17(3)14-8-7-13(11-15(14)21-12)22(19,20)16(2)9-10-18(4,5)6/h8,10-13,16-21,23-24,34H,3,9,14-15,22,25-27H2,1-2,4-7H3;2*6-7,10-14,18-20H,3-5,8-9,15-17H2,1-2H3;7-9,12H,1,10-11H2,2-6H3;7-8,11H,9-10H2,1-6H3/q+2;2*+1;2*+2/b29-8+;;;;.

What are the key properties of bis(2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole);2-[(2,3-dimethyl-1,3-benzothiazol-3-ium-6-yl)sulfonyl-methylamino]ethyl-trimethylazanium;3-[dimethyl-[3-(4-methylidenequinolin-1-yl)propyl]azaniumyl]propyl-[1-[(4E)-4-ethylidenequinolin-1-yl]propyl]-dimethylazanium;2-[(2-ethenyl-3-methyl-1,3-benzothiazol-3-ium-6-yl)sulfonyl-methylamino]ethyl-trimethylazanium?

bis(2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole);2-[(2,3-dimethyl-1,3-benzothiazol-3-ium-6-yl)sulfonyl-methylamino]ethyl-trimethylazanium;3-[dimethyl-[3-(4-methylidenequinolin-1-yl)propyl]azaniumyl]propyl-[1-[(4E)-4-ethylidenequinolin-1-yl]propyl]-dimethylazanium;2-[(2-ethenyl-3-methyl-1,3-benzothiazol-3-ium-6-yl)sulfonyl-methylamino]ethyl-trimethylazanium has a molecular weight of 2201.24 g/mol, XLogP of 21.48, 34 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole);2-[(2,3-dimethyl-1,3-benzothiazol-3-ium-6-yl)sulfonyl-methylamino]ethyl-trimethylazanium;3-[dimethyl-[3-(4-methylidenequinolin-1-yl)propyl]azaniumyl]propyl-[1-[(4E)-4-ethylidenequinolin-1-yl]propyl]-dimethylazanium;2-[(2-ethenyl-3-methyl-1,3-benzothiazol-3-ium-6-yl)sulfonyl-methylamino]ethyl-trimethylazanium is sourced from PubChem (CID 157165017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).