6-[2-[[2-[4-[4-[[3-(5-carboxypentyl)-1,3-benzothiazol-2-ylidene]methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid;3-methyl-2-[[2-[4-[(3Z)-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-6-phenylcyclohexa-1,4-dien-1-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole;3-methyl-2-[[2-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole;dichloride

C159H145Cl2N17O4S6+4 — CID 158988467

About 6-[2-[[2-[4-[4-[[3-(5-carboxypentyl)-1,3-benzothiazol-2-ylidene]methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid;3-methyl-2-[[2-[4-[(3Z)-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-6-phenylcyclohexa-1,4-dien-1-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole;3-methyl-2-[[2-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole;dichloride

6-[2-[[2-[4-[4-[[3-(5-carboxypentyl)-1,3-benzothiazol-2-ylidene]methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid;3-methyl-2-[[2-[4-[(3Z)-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-6-phenylcyclohexa-1,4-dien-1-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole;3-methyl-2-[[2-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole;dichloride (PubChem CID 158988467) has the molecular formula C159H145Cl2N17O4S6+4 and a molecular weight of 2621.33 g/mol. Its IUPAC name is 6-[2-[[2-[4-[4-[[3-(5-carboxypentyl)-1,3-benzothiazol-2-ylidene]methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid;3-methyl-2-[[2-[4-[(3Z)-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-6-phenylcyclohexa-1,4-dien-1-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole;3-methyl-2-[[2-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole;dichloride.

Molecular Properties

• Compound Name: 6-[2-[[2-[4-[4-[[3-(5-carboxypentyl)-1,3-benzothiazol-2-ylidene]methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid;3-methyl-2-[[2-[4-[(3Z)-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-6-phenylcyclohexa-1,4-dien-1-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole;3-methyl-2-[[2-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole;dichloride
• PubChem CID: 158988467
• Molecular Formula: C159H145Cl2N17O4S6+4
• Molecular Weight: 2621.33 g/mol
• Exact Mass: 2617.93
• IUPAC Name: 6-[2-[[2-[4-[4-[[3-(5-carboxypentyl)-1,3-benzothiazol-2-ylidene]methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid;3-methyl-2-[[2-[4-[(3Z)-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-6-phenylcyclohexa-1,4-dien-1-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole;3-methyl-2-[[2-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole;dichloride
• SMILES: CN1C(=Cc2cc(N3CCN(c4cc(C=C5Sc6ccccc6N5C)c5ccccc5[n+]4-c4ccccc4)CC3)[n+](-c3ccccc3)c3ccccc23)Sc2ccccc21.CN1C(=Cc2cc[n+](-c3ccccc3)c(N3CCN(C4=C/C(=C\c5sc6ccccc6[n+]5C)C=CC4c4ccccc4)CC3)c2)Sc2ccccc21.O=C(O)CCCCCN1C(=Cc2cc(N3CCN(c4cc(C=C5Sc6ccccc6N5CCCCCC(=O)O)c5ccccc5[n+]4-c4ccccc4)CC3)[n+](-c3ccccc3)c3ccccc23)Sc2ccccc21.[Cl-].[Cl-]
• InChI: InChI=1S/C62H58N6O4S2.C52H44N6S2.C45H41N5S2.2ClH/c69-61(70)33-9-3-19-35-65-53-29-15-17-31-55(53)73-59(65)43-45-41-57(67(47-21-5-1-6-22-47)51-27-13-11-25-49(45)51)63-37-39-64(40-38-63)58-42-46(50-26-12-14-28-52(50)68(58)48-23-7-2-8-24-48)44-60-66(36-20-4-10-34-62(71)72)54-30-16-18-32-56(54)74-60;1-53-45-25-13-15-27-47(45)59-51(53)35-37-33-49(57(39-17-5-3-6-18-39)43-23-11-9-21-41(37)43)55-29-31-56(32-30-55)50-34-38(36-52-54(2)46-26-14-16-28-48(46)60-52)42-22-10-12-24-44(42)58(50)40-19-7-4-8-20-40;1-46-38-17-9-11-19-41(38)51-44(46)31-33-21-22-37(35-13-5-3-6-14-35)40(29-33)48-25-27-49(28-26-48)43-30-34(23-24-50(43)36-15-7-4-8-16-36)32-45-47(2)39-18-10-12-20-42(39)52-45;;/h1-2,5-8,11-18,21-32,41-44H,3-4,9-10,19-20,33-40H2;3-28,33-36H,29-32H2,1-2H3;3-24,29-32,37H,25-28H2,1-2H3;2*1H/q;2*+2
• InChIKey: GXELQJCCTJLAHO-UHFFFAOYSA-N
• XLogP: 26.93
• TPSA: 133.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2621.33
LogP ≤ 5	26.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-[4-[4-[[3-(5-carboxypentyl)-1,3-benzothiazol-2-ylidene]methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid;3-methyl-2-[[2-[4-[(3Z)-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-6-phenylcyclohexa-1,4-dien-1-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole;3-methyl-2-[[2-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole;dichloride?

The IUPAC name of 6-[2-[[2-[4-[4-[[3-(5-carboxypentyl)-1,3-benzothiazol-2-ylidene]methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid;3-methyl-2-[[2-[4-[(3Z)-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-6-phenylcyclohexa-1,4-dien-1-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole;3-methyl-2-[[2-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole;dichloride (CID 158988467) is 6-[2-[[2-[4-[4-[[3-(5-carboxypentyl)-1,3-benzothiazol-2-ylidene]methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid;3-methyl-2-[[2-[4-[(3Z)-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-6-phenylcyclohexa-1,4-dien-1-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole;3-methyl-2-[[2-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole;dichloride.

What is the SMILES notation for 6-[2-[[2-[4-[4-[[3-(5-carboxypentyl)-1,3-benzothiazol-2-ylidene]methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid;3-methyl-2-[[2-[4-[(3Z)-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-6-phenylcyclohexa-1,4-dien-1-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole;3-methyl-2-[[2-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole;dichloride?

The canonical SMILES for 6-[2-[[2-[4-[4-[[3-(5-carboxypentyl)-1,3-benzothiazol-2-ylidene]methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid;3-methyl-2-[[2-[4-[(3Z)-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-6-phenylcyclohexa-1,4-dien-1-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole;3-methyl-2-[[2-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole;dichloride is CN1C(=Cc2cc(N3CCN(c4cc(C=C5Sc6ccccc6N5C)c5ccccc5[n+]4-c4ccccc4)CC3)[n+](-c3ccccc3)c3ccccc23)Sc2ccccc21.CN1C(=Cc2cc[n+](-c3ccccc3)c(N3CCN(C4=C/C(=C\c5sc6ccccc6[n+]5C)C=CC4c4ccccc4)CC3)c2)Sc2ccccc21.O=C(O)CCCCCN1C(=Cc2cc(N3CCN(c4cc(C=C5Sc6ccccc6N5CCCCCC(=O)O)c5ccccc5[n+]4-c4ccccc4)CC3)[n+](-c3ccccc3)c3ccccc23)Sc2ccccc21.[Cl-].[Cl-].

What is the InChIKey of 6-[2-[[2-[4-[4-[[3-(5-carboxypentyl)-1,3-benzothiazol-2-ylidene]methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid;3-methyl-2-[[2-[4-[(3Z)-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-6-phenylcyclohexa-1,4-dien-1-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole;3-methyl-2-[[2-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole;dichloride?

The InChIKey is GXELQJCCTJLAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H58N6O4S2.C52H44N6S2.C45H41N5S2.2ClH/c69-61(70)33-9-3-19-35-65-53-29-15-17-31-55(53)73-59(65)43-45-41-57(67(47-21-5-1-6-22-47)51-27-13-11-25-49(45)51)63-37-39-64(40-38-63)58-42-46(50-26-12-14-28-52(50)68(58)48-23-7-2-8-24-48)44-60-66(36-20-4-10-34-62(71)72)54-30-16-18-32-56(54)74-60;1-53-45-25-13-15-27-47(45)59-51(53)35-37-33-49(57(39-17-5-3-6-18-39)43-23-11-9-21-41(37)43)55-29-31-56(32-30-55)50-34-38(36-52-54(2)46-26-14-16-28-48(46)60-52)42-22-10-12-24-44(42)58(50)40-19-7-4-8-20-40;1-46-38-17-9-11-19-41(38)51-44(46)31-33-21-22-37(35-13-5-3-6-14-35)40(29-33)48-25-27-49(28-26-48)43-30-34(23-24-50(43)36-15-7-4-8-16-36)32-45-47(2)39-18-10-12-20-42(39)52-45;;/h1-2,5-8,11-18,21-32,41-44H,3-4,9-10,19-20,33-40H2;3-28,33-36H,29-32H2,1-2H3;3-24,29-32,37H,25-28H2,1-2H3;2*1H/q;2*+2;;.

What are the key properties of 6-[2-[[2-[4-[4-[[3-(5-carboxypentyl)-1,3-benzothiazol-2-ylidene]methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid;3-methyl-2-[[2-[4-[(3Z)-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-6-phenylcyclohexa-1,4-dien-1-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole;3-methyl-2-[[2-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole;dichloride?

6-[2-[[2-[4-[4-[[3-(5-carboxypentyl)-1,3-benzothiazol-2-ylidene]methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid;3-methyl-2-[[2-[4-[(3Z)-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-6-phenylcyclohexa-1,4-dien-1-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole;3-methyl-2-[[2-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole;dichloride has a molecular weight of 2621.33 g/mol, XLogP of 26.93, 30 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[2-[4-[4-[[3-(5-carboxypentyl)-1,3-benzothiazol-2-ylidene]methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid;3-methyl-2-[[2-[4-[(3Z)-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-6-phenylcyclohexa-1,4-dien-1-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole;3-methyl-2-[[2-[4-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole;dichloride is sourced from PubChem (CID 158988467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).