2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(3-methylbutyl)-4,6-dinitroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-methylbutyl)-4,6-dinitroindole;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indole;(2Z)-3-(2-phenoxyethyl)-2-[(E)-3-[3-(2-phenoxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]prop-2-enylidene]-1,3-thiazolidine

C157H174F3N14O10S4+5 — CID 161314800

About 2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(3-methylbutyl)-4,6-dinitroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-methylbutyl)-4,6-dinitroindole;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indole;(2Z)-3-(2-phenoxyethyl)-2-[(E)-3-[3-(2-phenoxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]prop-2-enylidene]-1,3-thiazolidine

2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(3-methylbutyl)-4,6-dinitroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-methylbutyl)-4,6-dinitroindole;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indole;(2Z)-3-(2-phenoxyethyl)-2-[(E)-3-[3-(2-phenoxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]prop-2-enylidene]-1,3-thiazolidine (PubChem CID 161314800) has the molecular formula C157H174F3N14O10S4+5 and a molecular weight of 2602.47 g/mol. Its IUPAC name is 2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(3-methylbutyl)-4,6-dinitroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-methylbutyl)-4,6-dinitroindole;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indole;(2Z)-3-(2-phenoxyethyl)-2-[(E)-3-[3-(2-phenoxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]prop-2-enylidene]-1,3-thiazolidine.

Molecular Properties

• Compound Name: 2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(3-methylbutyl)-4,6-dinitroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-methylbutyl)-4,6-dinitroindole;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indole;(2Z)-3-(2-phenoxyethyl)-2-[(E)-3-[3-(2-phenoxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]prop-2-enylidene]-1,3-thiazolidine
• PubChem CID: 161314800
• Molecular Formula: C157H174F3N14O10S4+5
• Molecular Weight: 2602.47 g/mol
• Exact Mass: 2600.23
• IUPAC Name: 2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(3-methylbutyl)-4,6-dinitroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-methylbutyl)-4,6-dinitroindole;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indole;(2Z)-3-(2-phenoxyethyl)-2-[(E)-3-[3-(2-phenoxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]prop-2-enylidene]-1,3-thiazolidine
• SMILES: C(/C=C/C1=[N+](CCOc2ccccc2)CCS1)=C1/SCCN1CCOc1ccccc1.CC(C)CCN1/C(=C/C=C/C=C/C=C/C2=[N+](CCC(C)C)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3C2(C)C)C(C)(C)c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-].CCC[N+]1=C(/C=C/C=C2/N(C)c3ccc4ccccc4c3C2(C)Cc2ccc3ccccc3c2)C(C)(C)c2ccccc21.CC[N+]1=C(C=CC=C2N(CCC(C)C)c3ccc(C(F)(F)F)cc3C2(C)C)SCC1.CN1C(=Cc2sc3ccccc3[n+]2C)C(C)(Cc2ccccc2)c2c1ccc1ccccc21
• InChI: InChI=1S/C41H41N2.C37H45N6O8.C30H27N2S.C25H29N2O2S2.C24H32F3N2S/c1-6-26-43-35-19-12-11-18-34(35)40(2,3)37(43)20-13-21-38-41(4,28-29-22-23-30-14-7-8-16-32(30)27-29)39-33-17-10-9-15-31(33)24-25-36(39)42(38)5;1-24(2)16-18-38-28-20-26(40(44)45)22-30(42(48)49)34(28)36(5,6)32(38)14-12-10-9-11-13-15-33-37(7,8)35-29(39(33)19-17-25(3)4)21-27(41(46)47)23-31(35)43(50)51;1-30(20-21-11-5-4-6-12-21)27(19-28-32(3)24-15-9-10-16-26(24)33-28)31(2)25-18-17-22-13-7-8-14-23(22)29(25)30;1-3-8-22(9-4-1)28-18-14-26-16-20-30-24(26)12-7-13-25-27(17-21-31-25)15-19-29-23-10-5-2-6-11-23;1-6-28-14-15-30-22(28)9-7-8-21-23(4,5)19-16-18(24(25,26)27)10-11-20(19)29(21)13-12-17(2)3/h7-25,27H,6,26,28H2,1-5H3;9-15,20-25H,16-19H2,1-8H3;4-19H,20H2,1-3H3;1-13H,14-21H2;7-11,16-17H,6,12-15H2,1-5H3/q5*+1
• InChIKey: VJIXQYZDTQNMFB-UHFFFAOYSA-N
• XLogP: 37.09
• TPSA: 223.14 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 39
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2602.47
LogP ≤ 5	37.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(3-methylbutyl)-4,6-dinitroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-methylbutyl)-4,6-dinitroindole;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indole;(2Z)-3-(2-phenoxyethyl)-2-[(E)-3-[3-(2-phenoxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]prop-2-enylidene]-1,3-thiazolidine?

The IUPAC name of 2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(3-methylbutyl)-4,6-dinitroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-methylbutyl)-4,6-dinitroindole;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indole;(2Z)-3-(2-phenoxyethyl)-2-[(E)-3-[3-(2-phenoxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]prop-2-enylidene]-1,3-thiazolidine (CID 161314800) is 2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(3-methylbutyl)-4,6-dinitroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-methylbutyl)-4,6-dinitroindole;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indole;(2Z)-3-(2-phenoxyethyl)-2-[(E)-3-[3-(2-phenoxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]prop-2-enylidene]-1,3-thiazolidine.

What is the SMILES notation for 2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(3-methylbutyl)-4,6-dinitroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-methylbutyl)-4,6-dinitroindole;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indole;(2Z)-3-(2-phenoxyethyl)-2-[(E)-3-[3-(2-phenoxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]prop-2-enylidene]-1,3-thiazolidine?

The canonical SMILES for 2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(3-methylbutyl)-4,6-dinitroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-methylbutyl)-4,6-dinitroindole;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indole;(2Z)-3-(2-phenoxyethyl)-2-[(E)-3-[3-(2-phenoxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]prop-2-enylidene]-1,3-thiazolidine is C(/C=C/C1=[N+](CCOc2ccccc2)CCS1)=C1/SCCN1CCOc1ccccc1.CC(C)CCN1/C(=C/C=C/C=C/C=C/C2=[N+](CCC(C)C)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3C2(C)C)C(C)(C)c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-].CCC[N+]1=C(/C=C/C=C2/N(C)c3ccc4ccccc4c3C2(C)Cc2ccc3ccccc3c2)C(C)(C)c2ccccc21.CC[N+]1=C(C=CC=C2N(CCC(C)C)c3ccc(C(F)(F)F)cc3C2(C)C)SCC1.CN1C(=Cc2sc3ccccc3[n+]2C)C(C)(Cc2ccccc2)c2c1ccc1ccccc21.

What is the InChIKey of 2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(3-methylbutyl)-4,6-dinitroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-methylbutyl)-4,6-dinitroindole;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indole;(2Z)-3-(2-phenoxyethyl)-2-[(E)-3-[3-(2-phenoxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]prop-2-enylidene]-1,3-thiazolidine?

The InChIKey is VJIXQYZDTQNMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N2.C37H45N6O8.C30H27N2S.C25H29N2O2S2.C24H32F3N2S/c1-6-26-43-35-19-12-11-18-34(35)40(2,3)37(43)20-13-21-38-41(4,28-29-22-23-30-14-7-8-16-32(30)27-29)39-33-17-10-9-15-31(33)24-25-36(39)42(38)5;1-24(2)16-18-38-28-20-26(40(44)45)22-30(42(48)49)34(28)36(5,6)32(38)14-12-10-9-11-13-15-33-37(7,8)35-29(39(33)19-17-25(3)4)21-27(41(46)47)23-31(35)43(50)51;1-30(20-21-11-5-4-6-12-21)27(19-28-32(3)24-15-9-10-16-26(24)33-28)31(2)25-18-17-22-13-7-8-14-23(22)29(25)30;1-3-8-22(9-4-1)28-18-14-26-16-20-30-24(26)12-7-13-25-27(17-21-31-25)15-19-29-23-10-5-2-6-11-23;1-6-28-14-15-30-22(28)9-7-8-21-23(4,5)19-16-18(24(25,26)27)10-11-20(19)29(21)13-12-17(2)3/h7-25,27H,6,26,28H2,1-5H3;9-15,20-25H,16-19H2,1-8H3;4-19H,20H2,1-3H3;1-13H,14-21H2;7-11,16-17H,6,12-15H2,1-5H3/q5*+1.

What are the key properties of 2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(3-methylbutyl)-4,6-dinitroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-methylbutyl)-4,6-dinitroindole;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indole;(2Z)-3-(2-phenoxyethyl)-2-[(E)-3-[3-(2-phenoxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]prop-2-enylidene]-1,3-thiazolidine?

2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(3-methylbutyl)-4,6-dinitroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-methylbutyl)-4,6-dinitroindole;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indole;(2Z)-3-(2-phenoxyethyl)-2-[(E)-3-[3-(2-phenoxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]prop-2-enylidene]-1,3-thiazolidine has a molecular weight of 2602.47 g/mol, XLogP of 37.09, 39 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(3-methylbutyl)-4,6-dinitroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-methylbutyl)-4,6-dinitroindole;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indole;(2Z)-3-(2-phenoxyethyl)-2-[(E)-3-[3-(2-phenoxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]prop-2-enylidene]-1,3-thiazolidine is sourced from PubChem (CID 161314800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).