(2E)-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethylbenzo[g][1,3]benzothiazole;2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-propylbenzo[e]indol-3-ium;3-[2-[3-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate;2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[f]indole;2-[3-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[f]indole

C155H173N10O6S4+3 — CID 91186340

About (2E)-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethylbenzo[g][1,3]benzothiazole;2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-propylbenzo[e]indol-3-ium;3-[2-[3-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate;2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[f]indole;2-[3-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[f]indole

(2E)-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethylbenzo[g][1,3]benzothiazole;2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-propylbenzo[e]indol-3-ium;3-[2-[3-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate;2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[f]indole;2-[3-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[f]indole (PubChem CID 91186340) has the molecular formula C155H173N10O6S4+3 and a molecular weight of 2400.42 g/mol. Its IUPAC name is (2E)-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethylbenzo[g][1,3]benzothiazole;2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-propylbenzo[e]indol-3-ium;3-[2-[3-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate;2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[f]indole;2-[3-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[f]indole.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethylbenzo[g][1,3]benzothiazole;2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-propylbenzo[e]indol-3-ium;3-[2-[3-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate;2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[f]indole;2-[3-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[f]indole
• PubChem CID: 91186340
• Molecular Formula: C155H173N10O6S4+3
• Molecular Weight: 2400.42 g/mol
• Exact Mass: 2398.24
• IUPAC Name: (2E)-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethylbenzo[g][1,3]benzothiazole;2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-propylbenzo[e]indol-3-ium;3-[2-[3-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate;2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[f]indole;2-[3-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[f]indole
• SMILES: CCCC[n+]1c(/C=C/C=C2/Sc3c(ccc4ccccc34)N2CC)sc2ccccc21.CCCN1C(=CC=CC2=[N+](CCC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2ccccc21.CC[N+]1=C(C=CC=C2N(C)c3cc4ccccc4cc3C2(C)C)C(C)(C)c2cc(C)ccc21.CC[N+]1=C(C=CC=C2N(C)c3cc4ccccc4cc3C2(C)C)C(C)(C)c2ccccc21.Cc1ccc2c(c1)C(C)(C)C(=CC=CC1=[N+](CCCS(=O)(=O)[O-])c3ccc4ccccc4c3C1(C)C)N2CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C34H40N2O6S2.C33H39N2.C31H35N2.C30H33N2.C27H27N2S2/c1-24-15-17-28-27(23-24)33(2,3)30(35(28)19-9-21-43(37,38)39)13-8-14-31-34(4,5)32-26-12-7-6-11-25(26)16-18-29(32)36(31)20-10-22-44(40,41)42;1-7-22-34-27-17-12-11-16-26(27)32(3,4)29(34)18-13-19-30-33(5,6)31-25-15-10-9-14-24(25)20-21-28(31)35(30)23-8-2;1-8-33-26-17-16-21(2)18-24(26)31(5,6)29(33)15-11-14-28-30(3,4)25-19-22-12-9-10-13-23(22)20-27(25)32(28)7;1-7-32-25-16-11-10-15-23(25)29(2,3)28(32)18-12-17-27-30(4,5)24-19-21-13-8-9-14-22(21)20-26(24)31(27)6;1-3-5-19-29-22-13-8-9-14-24(22)30-26(29)16-10-15-25-28(4-2)23-18-17-20-11-6-7-12-21(20)27(23)31-25/h6-8,11-18,23H,9-10,19-22H2,1-5H3,(H-,37,38,39,40,41,42);9-21H,7-8,22-23H2,1-6H3;9-20H,8H2,1-7H3;8-20H,7H2,1-6H3;6-18H,3-5,19H2,1-2H3/q;4*+1/p-1
• InChIKey: RJRMHMIYRURGKV-UHFFFAOYSA-M
• XLogP: 36.05
• TPSA: 146.52 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2400.42
LogP ≤ 5	36.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethylbenzo[g][1,3]benzothiazole;2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-propylbenzo[e]indol-3-ium;3-[2-[3-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate;2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[f]indole;2-[3-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[f]indole?

The IUPAC name of (2E)-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethylbenzo[g][1,3]benzothiazole;2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-propylbenzo[e]indol-3-ium;3-[2-[3-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate;2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[f]indole;2-[3-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[f]indole (CID 91186340) is (2E)-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethylbenzo[g][1,3]benzothiazole;2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-propylbenzo[e]indol-3-ium;3-[2-[3-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate;2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[f]indole;2-[3-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[f]indole.

What is the SMILES notation for (2E)-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethylbenzo[g][1,3]benzothiazole;2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-propylbenzo[e]indol-3-ium;3-[2-[3-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate;2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[f]indole;2-[3-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[f]indole?

The canonical SMILES for (2E)-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethylbenzo[g][1,3]benzothiazole;2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-propylbenzo[e]indol-3-ium;3-[2-[3-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate;2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[f]indole;2-[3-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[f]indole is CCCC[n+]1c(/C=C/C=C2/Sc3c(ccc4ccccc34)N2CC)sc2ccccc21.CCCN1C(=CC=CC2=[N+](CCC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2ccccc21.CC[N+]1=C(C=CC=C2N(C)c3cc4ccccc4cc3C2(C)C)C(C)(C)c2cc(C)ccc21.CC[N+]1=C(C=CC=C2N(C)c3cc4ccccc4cc3C2(C)C)C(C)(C)c2ccccc21.Cc1ccc2c(c1)C(C)(C)C(=CC=CC1=[N+](CCCS(=O)(=O)[O-])c3ccc4ccccc4c3C1(C)C)N2CCCS(=O)(=O)[O-].

What is the InChIKey of (2E)-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethylbenzo[g][1,3]benzothiazole;2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-propylbenzo[e]indol-3-ium;3-[2-[3-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate;2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[f]indole;2-[3-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[f]indole?

The InChIKey is RJRMHMIYRURGKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H40N2O6S2.C33H39N2.C31H35N2.C30H33N2.C27H27N2S2/c1-24-15-17-28-27(23-24)33(2,3)30(35(28)19-9-21-43(37,38)39)13-8-14-31-34(4,5)32-26-12-7-6-11-25(26)16-18-29(32)36(31)20-10-22-44(40,41)42;1-7-22-34-27-17-12-11-16-26(27)32(3,4)29(34)18-13-19-30-33(5,6)31-25-15-10-9-14-24(25)20-21-28(31)35(30)23-8-2;1-8-33-26-17-16-21(2)18-24(26)31(5,6)29(33)15-11-14-28-30(3,4)25-19-22-12-9-10-13-23(22)20-27(25)32(28)7;1-7-32-25-16-11-10-15-23(25)29(2,3)28(32)18-12-17-27-30(4,5)24-19-21-13-8-9-14-22(21)20-26(24)31(27)6;1-3-5-19-29-22-13-8-9-14-24(22)30-26(29)16-10-15-25-28(4-2)23-18-17-20-11-6-7-12-21(20)27(23)31-25/h6-8,11-18,23H,9-10,19-22H2,1-5H3,(H-,37,38,39,40,41,42);9-21H,7-8,22-23H2,1-6H3;9-20H,8H2,1-7H3;8-20H,7H2,1-6H3;6-18H,3-5,19H2,1-2H3/q;4*+1/p-1.

What are the key properties of (2E)-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethylbenzo[g][1,3]benzothiazole;2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-propylbenzo[e]indol-3-ium;3-[2-[3-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate;2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[f]indole;2-[3-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[f]indole?

(2E)-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethylbenzo[g][1,3]benzothiazole;2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-propylbenzo[e]indol-3-ium;3-[2-[3-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate;2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[f]indole;2-[3-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[f]indole has a molecular weight of 2400.42 g/mol, XLogP of 36.05, 28 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-3-ethylbenzo[g][1,3]benzothiazole;2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-propylbenzo[e]indol-3-ium;3-[2-[3-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate;2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[f]indole;2-[3-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylbenzo[f]indole is sourced from PubChem (CID 91186340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).