3-butyl-2-[3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium;1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;3-butyl-2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium;carbanide;3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole

C177H216N12O2S3 — CID 159564254

About 3-butyl-2-[3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium;1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;3-butyl-2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium;carbanide;3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole

3-butyl-2-[3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium;1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;3-butyl-2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium;carbanide;3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole (PubChem CID 159564254) has the molecular formula C177H216N12O2S3 and a molecular weight of 2639.96 g/mol. Its IUPAC name is 3-butyl-2-[3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium;1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;3-butyl-2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium;carbanide;3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole.

Molecular Properties

• Compound Name: 3-butyl-2-[3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium;1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;3-butyl-2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium;carbanide;3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole
• PubChem CID: 159564254
• Molecular Formula: C177H216N12O2S3
• Molecular Weight: 2639.96 g/mol
• Exact Mass: 2637.63
• IUPAC Name: 3-butyl-2-[3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium;1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;3-butyl-2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium;carbanide;3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole
• SMILES: CCCCN1C(=CC=CC2=[N+](CCCC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2ccccc21.CCCCN1C(=CC=CC2=[N+](CCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCCCN1C(=CC=Cc2sc3c4ccccc4ccc3[n+]2CCCC)C(C)(C)c2c1ccc1ccccc21.CCCCN1C(=CC=Cc2sc3ccccc3[n+]2CCCC)Sc2ccccc21.CN1C(=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CN1C(=CC=Cc2oc3ccccc3[n+]2C)Oc2ccccc21.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-]
• InChI: InChI=1S/C36H39N2S.C35H43N2.C31H41N2.C25H29N2S2.C25H29N2.C19H17N2O2.6CH3/c1-5-7-24-37-30-22-20-26-14-9-11-16-28(26)34(30)36(3,4)32(37)18-13-19-33-38(25-8-6-2)31-23-21-27-15-10-12-17-29(27)35(31)39-33;1-7-9-24-36-29-19-14-13-18-28(29)34(3,4)31(36)20-15-21-32-35(5,6)33-27-17-12-11-16-26(27)22-23-30(33)37(32)25-10-8-2;1-7-9-22-32-26-18-13-11-16-24(26)30(3,4)28(32)20-15-21-29-31(5,6)25-17-12-14-19-27(25)33(29)23-10-8-2;1-3-5-18-26-20-12-7-9-14-22(20)28-24(26)16-11-17-25-27(19-6-4-2)21-13-8-10-15-23(21)29-25;1-24(2)18-12-7-9-14-20(18)26(5)22(24)16-11-17-23-25(3,4)19-13-8-10-15-21(19)27(23)6;1-20-14-8-3-5-10-16(14)22-18(20)12-7-13-19-21(2)15-9-4-6-11-17(15)23-19;;;;;;/h9-23H,5-8,24-25H2,1-4H3;11-23H,7-10,24-25H2,1-6H3;11-21H,7-10,22-23H2,1-6H3;7-17H,3-6,18-19H2,1-2H3;7-17H,1-6H3;3-13H,1-2H3;6*1H3/q6*+1;6*-1
• InChIKey: MGZUDBWKUKORHO-UHFFFAOYSA-N
• XLogP: 45.90
• TPSA: 62.48 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2639.96
LogP ≤ 5	45.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium;1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;3-butyl-2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium;carbanide;3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole?

The IUPAC name of 3-butyl-2-[3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium;1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;3-butyl-2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium;carbanide;3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole (CID 159564254) is 3-butyl-2-[3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium;1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;3-butyl-2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium;carbanide;3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole.

What is the SMILES notation for 3-butyl-2-[3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium;1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;3-butyl-2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium;carbanide;3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole?

The canonical SMILES for 3-butyl-2-[3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium;1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;3-butyl-2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium;carbanide;3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole is CCCCN1C(=CC=CC2=[N+](CCCC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2ccccc21.CCCCN1C(=CC=CC2=[N+](CCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCCCN1C(=CC=Cc2sc3c4ccccc4ccc3[n+]2CCCC)C(C)(C)c2c1ccc1ccccc21.CCCCN1C(=CC=Cc2sc3ccccc3[n+]2CCCC)Sc2ccccc21.CN1C(=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CN1C(=CC=Cc2oc3ccccc3[n+]2C)Oc2ccccc21.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].

What is the InChIKey of 3-butyl-2-[3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium;1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;3-butyl-2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium;carbanide;3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole?

The InChIKey is MGZUDBWKUKORHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N2S.C35H43N2.C31H41N2.C25H29N2S2.C25H29N2.C19H17N2O2.6CH3/c1-5-7-24-37-30-22-20-26-14-9-11-16-28(26)34(30)36(3,4)32(37)18-13-19-33-38(25-8-6-2)31-23-21-27-15-10-12-17-29(27)35(31)39-33;1-7-9-24-36-29-19-14-13-18-28(29)34(3,4)31(36)20-15-21-32-35(5,6)33-27-17-12-11-16-26(27)22-23-30(33)37(32)25-10-8-2;1-7-9-22-32-26-18-13-11-16-24(26)30(3,4)28(32)20-15-21-29-31(5,6)25-17-12-14-19-27(25)33(29)23-10-8-2;1-3-5-18-26-20-12-7-9-14-22(20)28-24(26)16-11-17-25-27(19-6-4-2)21-13-8-10-15-23(21)29-25;1-24(2)18-12-7-9-14-20(18)26(5)22(24)16-11-17-23-25(3,4)19-13-8-10-15-21(19)27(23)6;1-20-14-8-3-5-10-16(14)22-18(20)12-7-13-19-21(2)15-9-4-6-11-17(15)23-19;;;;;;/h9-23H,5-8,24-25H2,1-4H3;11-23H,7-10,24-25H2,1-6H3;11-21H,7-10,22-23H2,1-6H3;7-17H,3-6,18-19H2,1-2H3;7-17H,1-6H3;3-13H,1-2H3;6*1H3/q6*+1;6*-1.

What are the key properties of 3-butyl-2-[3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium;1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;3-butyl-2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium;carbanide;3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole?

3-butyl-2-[3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium;1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;3-butyl-2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium;carbanide;3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole has a molecular weight of 2639.96 g/mol, XLogP of 45.90, 36 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-2-[3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium;1-butyl-2-[3-(1-butyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;3-butyl-2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium;carbanide;3-methyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole is sourced from PubChem (CID 159564254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).