3-benzyl-2-[(E)-2-[4-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,4-diazepan-1-yl]ethenyl]-1,3-benzothiazol-3-ium;1-butyl-2-[2-[4-[2-(1-butyl-5,6-dichloro-3,3-dimethylindol-2-ylidene)ethylidene]piperazine-1,4-diium-1-ylidene]ethylidene]-5,6-dichloro-3,3-dimethylindole;3-butyl-2-[(E)-2-[4-[(E)-2-[3-butyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]ethenyl]piperazin-1-yl]ethenyl]-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium;3-butyl-1-ethyl-2-[(E)-2-piperidin-1-ylethenyl]-5-(trifluoromethyl)benzimidazol-1-ium;3-propyl-2-[(E)-2-[4-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]piperazin-1-yl]ethenyl]-1,3-benzoxazol-3-ium

C158H191Cl4F9N21O2S2+9 — CID 161064976

About 3-benzyl-2-[(E)-2-[4-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,4-diazepan-1-yl]ethenyl]-1,3-benzothiazol-3-ium;1-butyl-2-[2-[4-[2-(1-butyl-5,6-dichloro-3,3-dimethylindol-2-ylidene)ethylidene]piperazine-1,4-diium-1-ylidene]ethylidene]-5,6-dichloro-3,3-dimethylindole;3-butyl-2-[(E)-2-[4-[(E)-2-[3-butyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]ethenyl]piperazin-1-yl]ethenyl]-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium;3-butyl-1-ethyl-2-[(E)-2-piperidin-1-ylethenyl]-5-(trifluoromethyl)benzimidazol-1-ium;3-propyl-2-[(E)-2-[4-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]piperazin-1-yl]ethenyl]-1,3-benzoxazol-3-ium

3-benzyl-2-[(E)-2-[4-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,4-diazepan-1-yl]ethenyl]-1,3-benzothiazol-3-ium;1-butyl-2-[2-[4-[2-(1-butyl-5,6-dichloro-3,3-dimethylindol-2-ylidene)ethylidene]piperazine-1,4-diium-1-ylidene]ethylidene]-5,6-dichloro-3,3-dimethylindole;3-butyl-2-[(E)-2-[4-[(E)-2-[3-butyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]ethenyl]piperazin-1-yl]ethenyl]-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium;3-butyl-1-ethyl-2-[(E)-2-piperidin-1-ylethenyl]-5-(trifluoromethyl)benzimidazol-1-ium;3-propyl-2-[(E)-2-[4-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]piperazin-1-yl]ethenyl]-1,3-benzoxazol-3-ium (PubChem CID 161064976) has the molecular formula C158H191Cl4F9N21O2S2+9 and a molecular weight of 2793.34 g/mol. Its IUPAC name is 3-benzyl-2-[(E)-2-[4-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,4-diazepan-1-yl]ethenyl]-1,3-benzothiazol-3-ium;1-butyl-2-[2-[4-[2-(1-butyl-5,6-dichloro-3,3-dimethylindol-2-ylidene)ethylidene]piperazine-1,4-diium-1-ylidene]ethylidene]-5,6-dichloro-3,3-dimethylindole;3-butyl-2-[(E)-2-[4-[(E)-2-[3-butyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]ethenyl]piperazin-1-yl]ethenyl]-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium;3-butyl-1-ethyl-2-[(E)-2-piperidin-1-ylethenyl]-5-(trifluoromethyl)benzimidazol-1-ium;3-propyl-2-[(E)-2-[4-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]piperazin-1-yl]ethenyl]-1,3-benzoxazol-3-ium.

Molecular Properties

• Compound Name: 3-benzyl-2-[(E)-2-[4-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,4-diazepan-1-yl]ethenyl]-1,3-benzothiazol-3-ium;1-butyl-2-[2-[4-[2-(1-butyl-5,6-dichloro-3,3-dimethylindol-2-ylidene)ethylidene]piperazine-1,4-diium-1-ylidene]ethylidene]-5,6-dichloro-3,3-dimethylindole;3-butyl-2-[(E)-2-[4-[(E)-2-[3-butyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]ethenyl]piperazin-1-yl]ethenyl]-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium;3-butyl-1-ethyl-2-[(E)-2-piperidin-1-ylethenyl]-5-(trifluoromethyl)benzimidazol-1-ium;3-propyl-2-[(E)-2-[4-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]piperazin-1-yl]ethenyl]-1,3-benzoxazol-3-ium
• PubChem CID: 161064976
• Molecular Formula: C158H191Cl4F9N21O2S2+9
• Molecular Weight: 2793.34 g/mol
• Exact Mass: 2789.35
• IUPAC Name: 3-benzyl-2-[(E)-2-[4-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,4-diazepan-1-yl]ethenyl]-1,3-benzothiazol-3-ium;1-butyl-2-[2-[4-[2-(1-butyl-5,6-dichloro-3,3-dimethylindol-2-ylidene)ethylidene]piperazine-1,4-diium-1-ylidene]ethylidene]-5,6-dichloro-3,3-dimethylindole;3-butyl-2-[(E)-2-[4-[(E)-2-[3-butyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]ethenyl]piperazin-1-yl]ethenyl]-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium;3-butyl-1-ethyl-2-[(E)-2-piperidin-1-ylethenyl]-5-(trifluoromethyl)benzimidazol-1-ium;3-propyl-2-[(E)-2-[4-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]piperazin-1-yl]ethenyl]-1,3-benzoxazol-3-ium
• SMILES: C(=C/N1CCCN(/C=C/c2sc3ccccc3[n+]2Cc2ccccc2)CC1)\c1sc2ccccc2[n+]1Cc1ccccc1.CCCCN1C(=CC=[N+]2CC[N+](=CC=C3N(CCCC)c4cc(Cl)c(Cl)cc4C3(C)C)CC2)C(C)(C)c2cc(Cl)c(Cl)cc21.CCCCn1c(/C=C/N2CCCCC2)[n+](CC)c2ccc(C(F)(F)F)cc21.CCCCn1c(/C=C/N2CCN(/C=C/c3n(CCCC)c4cc(C(F)(F)F)ccc4[n+]3CC)CC2)[n+](CC)c2ccc(C(F)(F)F)cc21.CCC[n+]1c(/C=C/N2CCN(/C=C/c3oc4ccccc4[n+]3CCC)CC2)oc2ccccc21
• InChI: InChI=1S/C37H36N4S2.C36H46Cl4N4.C36H46F6N6.C28H34N4O2.C21H29F3N3/c1-3-12-30(13-4-1)28-40-32-16-7-9-18-34(32)42-36(40)20-24-38-22-11-23-39(27-26-38)25-21-37-41(29-31-14-5-2-6-15-31)33-17-8-10-19-35(33)43-37;1-7-9-13-43-31-23-29(39)27(37)21-25(31)35(3,4)33(43)11-15-41-17-19-42(20-18-41)16-12-34-36(5,6)26-22-28(38)30(40)24-32(26)44(34)14-10-8-2;1-5-9-17-47-31-25-27(35(37,38)39)11-13-29(31)45(7-3)33(47)15-19-43-21-23-44(24-22-43)20-16-34-46(8-4)30-14-12-28(36(40,41)42)26-32(30)48(34)18-10-6-2;1-3-15-31-23-9-5-7-11-25(23)33-27(31)13-17-29-19-21-30(22-20-29)18-14-28-32(16-4-2)24-10-6-8-12-26(24)34-28;1-3-5-14-27-19-16-17(21(22,23)24)9-10-18(19)26(4-2)20(27)11-15-25-12-7-6-8-13-25/h1-10,12-21,24-25H,11,22-23,26-29H2;11-12,15-16,21-24H,7-10,13-14,17-20H2,1-6H3;11-16,19-20,25-26H,5-10,17-18,21-24H2,1-4H3;5-14,17-18H,3-4,15-16,19-22H2,1-2H3;9-11,15-16H,3-8,12-14H2,1-2H3/q4*+2;+1
• InChIKey: GLLXQGVRMANXCY-UHFFFAOYSA-N
• XLogP: 35.35
• TPSA: 103.41 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 42
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2793.34
LogP ≤ 5	35.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[(E)-2-[4-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,4-diazepan-1-yl]ethenyl]-1,3-benzothiazol-3-ium;1-butyl-2-[2-[4-[2-(1-butyl-5,6-dichloro-3,3-dimethylindol-2-ylidene)ethylidene]piperazine-1,4-diium-1-ylidene]ethylidene]-5,6-dichloro-3,3-dimethylindole;3-butyl-2-[(E)-2-[4-[(E)-2-[3-butyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]ethenyl]piperazin-1-yl]ethenyl]-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium;3-butyl-1-ethyl-2-[(E)-2-piperidin-1-ylethenyl]-5-(trifluoromethyl)benzimidazol-1-ium;3-propyl-2-[(E)-2-[4-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]piperazin-1-yl]ethenyl]-1,3-benzoxazol-3-ium?

The IUPAC name of 3-benzyl-2-[(E)-2-[4-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,4-diazepan-1-yl]ethenyl]-1,3-benzothiazol-3-ium;1-butyl-2-[2-[4-[2-(1-butyl-5,6-dichloro-3,3-dimethylindol-2-ylidene)ethylidene]piperazine-1,4-diium-1-ylidene]ethylidene]-5,6-dichloro-3,3-dimethylindole;3-butyl-2-[(E)-2-[4-[(E)-2-[3-butyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]ethenyl]piperazin-1-yl]ethenyl]-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium;3-butyl-1-ethyl-2-[(E)-2-piperidin-1-ylethenyl]-5-(trifluoromethyl)benzimidazol-1-ium;3-propyl-2-[(E)-2-[4-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]piperazin-1-yl]ethenyl]-1,3-benzoxazol-3-ium (CID 161064976) is 3-benzyl-2-[(E)-2-[4-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,4-diazepan-1-yl]ethenyl]-1,3-benzothiazol-3-ium;1-butyl-2-[2-[4-[2-(1-butyl-5,6-dichloro-3,3-dimethylindol-2-ylidene)ethylidene]piperazine-1,4-diium-1-ylidene]ethylidene]-5,6-dichloro-3,3-dimethylindole;3-butyl-2-[(E)-2-[4-[(E)-2-[3-butyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]ethenyl]piperazin-1-yl]ethenyl]-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium;3-butyl-1-ethyl-2-[(E)-2-piperidin-1-ylethenyl]-5-(trifluoromethyl)benzimidazol-1-ium;3-propyl-2-[(E)-2-[4-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]piperazin-1-yl]ethenyl]-1,3-benzoxazol-3-ium.

What is the SMILES notation for 3-benzyl-2-[(E)-2-[4-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,4-diazepan-1-yl]ethenyl]-1,3-benzothiazol-3-ium;1-butyl-2-[2-[4-[2-(1-butyl-5,6-dichloro-3,3-dimethylindol-2-ylidene)ethylidene]piperazine-1,4-diium-1-ylidene]ethylidene]-5,6-dichloro-3,3-dimethylindole;3-butyl-2-[(E)-2-[4-[(E)-2-[3-butyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]ethenyl]piperazin-1-yl]ethenyl]-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium;3-butyl-1-ethyl-2-[(E)-2-piperidin-1-ylethenyl]-5-(trifluoromethyl)benzimidazol-1-ium;3-propyl-2-[(E)-2-[4-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]piperazin-1-yl]ethenyl]-1,3-benzoxazol-3-ium?

The canonical SMILES for 3-benzyl-2-[(E)-2-[4-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,4-diazepan-1-yl]ethenyl]-1,3-benzothiazol-3-ium;1-butyl-2-[2-[4-[2-(1-butyl-5,6-dichloro-3,3-dimethylindol-2-ylidene)ethylidene]piperazine-1,4-diium-1-ylidene]ethylidene]-5,6-dichloro-3,3-dimethylindole;3-butyl-2-[(E)-2-[4-[(E)-2-[3-butyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]ethenyl]piperazin-1-yl]ethenyl]-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium;3-butyl-1-ethyl-2-[(E)-2-piperidin-1-ylethenyl]-5-(trifluoromethyl)benzimidazol-1-ium;3-propyl-2-[(E)-2-[4-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]piperazin-1-yl]ethenyl]-1,3-benzoxazol-3-ium is C(=C/N1CCCN(/C=C/c2sc3ccccc3[n+]2Cc2ccccc2)CC1)\c1sc2ccccc2[n+]1Cc1ccccc1.CCCCN1C(=CC=[N+]2CC[N+](=CC=C3N(CCCC)c4cc(Cl)c(Cl)cc4C3(C)C)CC2)C(C)(C)c2cc(Cl)c(Cl)cc21.CCCCn1c(/C=C/N2CCCCC2)[n+](CC)c2ccc(C(F)(F)F)cc21.CCCCn1c(/C=C/N2CCN(/C=C/c3n(CCCC)c4cc(C(F)(F)F)ccc4[n+]3CC)CC2)[n+](CC)c2ccc(C(F)(F)F)cc21.CCC[n+]1c(/C=C/N2CCN(/C=C/c3oc4ccccc4[n+]3CCC)CC2)oc2ccccc21.

What is the InChIKey of 3-benzyl-2-[(E)-2-[4-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,4-diazepan-1-yl]ethenyl]-1,3-benzothiazol-3-ium;1-butyl-2-[2-[4-[2-(1-butyl-5,6-dichloro-3,3-dimethylindol-2-ylidene)ethylidene]piperazine-1,4-diium-1-ylidene]ethylidene]-5,6-dichloro-3,3-dimethylindole;3-butyl-2-[(E)-2-[4-[(E)-2-[3-butyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]ethenyl]piperazin-1-yl]ethenyl]-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium;3-butyl-1-ethyl-2-[(E)-2-piperidin-1-ylethenyl]-5-(trifluoromethyl)benzimidazol-1-ium;3-propyl-2-[(E)-2-[4-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]piperazin-1-yl]ethenyl]-1,3-benzoxazol-3-ium?

The InChIKey is GLLXQGVRMANXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4S2.C36H46Cl4N4.C36H46F6N6.C28H34N4O2.C21H29F3N3/c1-3-12-30(13-4-1)28-40-32-16-7-9-18-34(32)42-36(40)20-24-38-22-11-23-39(27-26-38)25-21-37-41(29-31-14-5-2-6-15-31)33-17-8-10-19-35(33)43-37;1-7-9-13-43-31-23-29(39)27(37)21-25(31)35(3,4)33(43)11-15-41-17-19-42(20-18-41)16-12-34-36(5,6)26-22-28(38)30(40)24-32(26)44(34)14-10-8-2;1-5-9-17-47-31-25-27(35(37,38)39)11-13-29(31)45(7-3)33(47)15-19-43-21-23-44(24-22-43)20-16-34-46(8-4)30-14-12-28(36(40,41)42)26-32(30)48(34)18-10-6-2;1-3-15-31-23-9-5-7-11-25(23)33-27(31)13-17-29-19-21-30(22-20-29)18-14-28-32(16-4-2)24-10-6-8-12-26(24)34-28;1-3-5-14-27-19-16-17(21(22,23)24)9-10-18(19)26(4-2)20(27)11-15-25-12-7-6-8-13-25/h1-10,12-21,24-25H,11,22-23,26-29H2;11-12,15-16,21-24H,7-10,13-14,17-20H2,1-6H3;11-16,19-20,25-26H,5-10,17-18,21-24H2,1-4H3;5-14,17-18H,3-4,15-16,19-22H2,1-2H3;9-11,15-16H,3-8,12-14H2,1-2H3/q4*+2;+1.

What are the key properties of 3-benzyl-2-[(E)-2-[4-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,4-diazepan-1-yl]ethenyl]-1,3-benzothiazol-3-ium;1-butyl-2-[2-[4-[2-(1-butyl-5,6-dichloro-3,3-dimethylindol-2-ylidene)ethylidene]piperazine-1,4-diium-1-ylidene]ethylidene]-5,6-dichloro-3,3-dimethylindole;3-butyl-2-[(E)-2-[4-[(E)-2-[3-butyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]ethenyl]piperazin-1-yl]ethenyl]-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium;3-butyl-1-ethyl-2-[(E)-2-piperidin-1-ylethenyl]-5-(trifluoromethyl)benzimidazol-1-ium;3-propyl-2-[(E)-2-[4-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]piperazin-1-yl]ethenyl]-1,3-benzoxazol-3-ium?

3-benzyl-2-[(E)-2-[4-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,4-diazepan-1-yl]ethenyl]-1,3-benzothiazol-3-ium;1-butyl-2-[2-[4-[2-(1-butyl-5,6-dichloro-3,3-dimethylindol-2-ylidene)ethylidene]piperazine-1,4-diium-1-ylidene]ethylidene]-5,6-dichloro-3,3-dimethylindole;3-butyl-2-[(E)-2-[4-[(E)-2-[3-butyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]ethenyl]piperazin-1-yl]ethenyl]-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium;3-butyl-1-ethyl-2-[(E)-2-piperidin-1-ylethenyl]-5-(trifluoromethyl)benzimidazol-1-ium;3-propyl-2-[(E)-2-[4-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]piperazin-1-yl]ethenyl]-1,3-benzoxazol-3-ium has a molecular weight of 2793.34 g/mol, XLogP of 35.35, 42 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-2-[(E)-2-[4-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1,4-diazepan-1-yl]ethenyl]-1,3-benzothiazol-3-ium;1-butyl-2-[2-[4-[2-(1-butyl-5,6-dichloro-3,3-dimethylindol-2-ylidene)ethylidene]piperazine-1,4-diium-1-ylidene]ethylidene]-5,6-dichloro-3,3-dimethylindole;3-butyl-2-[(E)-2-[4-[(E)-2-[3-butyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]ethenyl]piperazin-1-yl]ethenyl]-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium;3-butyl-1-ethyl-2-[(E)-2-piperidin-1-ylethenyl]-5-(trifluoromethyl)benzimidazol-1-ium;3-propyl-2-[(E)-2-[4-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]piperazin-1-yl]ethenyl]-1,3-benzoxazol-3-ium is sourced from PubChem (CID 161064976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).