3-[5-(butylcarbamoyl)-3-methyl-7-sulfo-3-(3-sulfopropyl)-2-[3-[3,3,5-trimethyl-7-sulfo-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]thieno[2,3-g]indol-1-yl]propane-1-sulfonate;3-[(7E)-7-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-2,3,3,4,8,8-hexamethylpyrrolo[2,3-g]indol-6-yl]propane-1-sulfonic acid;(7E)-6-hexyl-7-[(2E,4E)-5-(6-hexyl-8,8-dimethylthieno[3,2-e]indol-6-ium-7-yl)penta-2,4-dienylidene]-8,8-dimethylthieno[3,2-e]indole-2,4-disulfonic acid;tris(sulfur trioxide)

C119H150N8O37S16+2 — CID 160557630

About 3-[5-(butylcarbamoyl)-3-methyl-7-sulfo-3-(3-sulfopropyl)-2-[3-[3,3,5-trimethyl-7-sulfo-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]thieno[2,3-g]indol-1-yl]propane-1-sulfonate;3-[(7E)-7-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-2,3,3,4,8,8-hexamethylpyrrolo[2,3-g]indol-6-yl]propane-1-sulfonic acid;(7E)-6-hexyl-7-[(2E,4E)-5-(6-hexyl-8,8-dimethylthieno[3,2-e]indol-6-ium-7-yl)penta-2,4-dienylidene]-8,8-dimethylthieno[3,2-e]indole-2,4-disulfonic acid;tris(sulfur trioxide)

3-[5-(butylcarbamoyl)-3-methyl-7-sulfo-3-(3-sulfopropyl)-2-[3-[3,3,5-trimethyl-7-sulfo-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]thieno[2,3-g]indol-1-yl]propane-1-sulfonate;3-[(7E)-7-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-2,3,3,4,8,8-hexamethylpyrrolo[2,3-g]indol-6-yl]propane-1-sulfonic acid;(7E)-6-hexyl-7-[(2E,4E)-5-(6-hexyl-8,8-dimethylthieno[3,2-e]indol-6-ium-7-yl)penta-2,4-dienylidene]-8,8-dimethylthieno[3,2-e]indole-2,4-disulfonic acid;tris(sulfur trioxide) (PubChem CID 160557630) has the molecular formula C119H150N8O37S16+2 and a molecular weight of 2797.60 g/mol. Its IUPAC name is 3-[5-(butylcarbamoyl)-3-methyl-7-sulfo-3-(3-sulfopropyl)-2-[3-[3,3,5-trimethyl-7-sulfo-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]thieno[2,3-g]indol-1-yl]propane-1-sulfonate;3-[(7E)-7-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-2,3,3,4,8,8-hexamethylpyrrolo[2,3-g]indol-6-yl]propane-1-sulfonic acid;(7E)-6-hexyl-7-[(2E,4E)-5-(6-hexyl-8,8-dimethylthieno[3,2-e]indol-6-ium-7-yl)penta-2,4-dienylidene]-8,8-dimethylthieno[3,2-e]indole-2,4-disulfonic acid;tris(sulfur trioxide).

Molecular Properties

• Compound Name: 3-[5-(butylcarbamoyl)-3-methyl-7-sulfo-3-(3-sulfopropyl)-2-[3-[3,3,5-trimethyl-7-sulfo-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]thieno[2,3-g]indol-1-yl]propane-1-sulfonate;3-[(7E)-7-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-2,3,3,4,8,8-hexamethylpyrrolo[2,3-g]indol-6-yl]propane-1-sulfonic acid;(7E)-6-hexyl-7-[(2E,4E)-5-(6-hexyl-8,8-dimethylthieno[3,2-e]indol-6-ium-7-yl)penta-2,4-dienylidene]-8,8-dimethylthieno[3,2-e]indole-2,4-disulfonic acid;tris(sulfur trioxide)
• PubChem CID: 160557630
• Molecular Formula: C119H150N8O37S16+2
• Molecular Weight: 2797.60 g/mol
• Exact Mass: 2794.56
• IUPAC Name: 3-[5-(butylcarbamoyl)-3-methyl-7-sulfo-3-(3-sulfopropyl)-2-[3-[3,3,5-trimethyl-7-sulfo-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]thieno[2,3-g]indol-1-yl]propane-1-sulfonate;3-[(7E)-7-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-2,3,3,4,8,8-hexamethylpyrrolo[2,3-g]indol-6-yl]propane-1-sulfonic acid;(7E)-6-hexyl-7-[(2E,4E)-5-(6-hexyl-8,8-dimethylthieno[3,2-e]indol-6-ium-7-yl)penta-2,4-dienylidene]-8,8-dimethylthieno[3,2-e]indole-2,4-disulfonic acid;tris(sulfur trioxide)
• SMILES: CC1=Nc2c(c(C)cc3c2C(C)(C)/C(=C\C=C\C=C\C2=[N+](CCCS(=O)(=O)O)c4ccccc4C2(C)C)N3CCCS(=O)(=O)O)C1(C)C.CCCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC)c3ccc4sccc4c3C2(C)C)C(C)(C)c2c1cc(S(=O)(=O)O)c1sc(S(=O)(=O)O)cc21.CCCCNC(=O)c1cc2c(c3cc(S(=O)(=O)O)sc13)N(CCCS(=O)(=O)[O-])C(=CC=CC1=[N+](CCCS(=O)(=O)O)c3c(cc(C)c4sc(S(=O)(=O)O)cc34)C1(C)C)C2(C)CCCS(=O)(=O)O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C41H51N3O16S7.C41H50N2O6S4.C37H47N3O6S2.3O3S/c1-6-7-15-42-39(45)28-22-30-36(27-24-34(62-38(27)28)67(58,59)60)44(17-11-20-65(52,53)54)32(41(30,5)14-9-18-63(46,47)48)13-8-12-31-40(3,4)29-21-25(2)37-26(23-33(61-37)66(55,56)57)35(29)43(31)16-10-19-64(49,50)51;1-7-9-11-16-23-42-30-20-21-32-28(22-25-50-32)37(30)40(3,4)34(42)18-14-13-15-19-35-41(5,6)38-29-26-36(53(47,48)49)51-39(29)33(52(44,45)46)27-31(38)43(35)24-17-12-10-8-2;1-25-24-29-33(34-32(25)35(3,4)26(2)38-34)37(7,8)31(40(29)21-15-23-48(44,45)46)19-11-9-10-18-30-36(5,6)27-16-12-13-17-28(27)39(30)20-14-22-47(41,42)43;3*1-4(2)3/h8,12-13,21-24H,6-7,9-11,14-20H2,1-5H3,(H5-,42,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60);13-15,18-22,25-27H,7-12,16-17,23-24H2,1-6H3,(H-,44,45,46,47,48,49);9-13,16-19,24H,14-15,20-23H2,1-8H3,(H-,41,42,43,44,45,46);;;/p+2
• InChIKey: JVTFYBHOKQCEGI-UHFFFAOYSA-P
• XLogP: 20.96
• TPSA: 706.00 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 46
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2797.60
LogP ≤ 5	20.96
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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 3-[5-(butylcarbamoyl)-3-methyl-7-sulfo-3-(3-sulfopropyl)-2-[3-[3,3,5-trimethyl-7-sulfo-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]thieno[2,3-g]indol-1-yl]propane-1-sulfonate;3-[(7E)-7-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-2,3,3,4,8,8-hexamethylpyrrolo[2,3-g]indol-6-yl]propane-1-sulfonic acid;(7E)-6-hexyl-7-[(2E,4E)-5-(6-hexyl-8,8-dimethylthieno[3,2-e]indol-6-ium-7-yl)penta-2,4-dienylidene]-8,8-dimethylthieno[3,2-e]indole-2,4-disulfonic acid;tris(sulfur trioxide)?

The IUPAC name of 3-[5-(butylcarbamoyl)-3-methyl-7-sulfo-3-(3-sulfopropyl)-2-[3-[3,3,5-trimethyl-7-sulfo-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]thieno[2,3-g]indol-1-yl]propane-1-sulfonate;3-[(7E)-7-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-2,3,3,4,8,8-hexamethylpyrrolo[2,3-g]indol-6-yl]propane-1-sulfonic acid;(7E)-6-hexyl-7-[(2E,4E)-5-(6-hexyl-8,8-dimethylthieno[3,2-e]indol-6-ium-7-yl)penta-2,4-dienylidene]-8,8-dimethylthieno[3,2-e]indole-2,4-disulfonic acid;tris(sulfur trioxide) (CID 160557630) is 3-[5-(butylcarbamoyl)-3-methyl-7-sulfo-3-(3-sulfopropyl)-2-[3-[3,3,5-trimethyl-7-sulfo-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]thieno[2,3-g]indol-1-yl]propane-1-sulfonate;3-[(7E)-7-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-2,3,3,4,8,8-hexamethylpyrrolo[2,3-g]indol-6-yl]propane-1-sulfonic acid;(7E)-6-hexyl-7-[(2E,4E)-5-(6-hexyl-8,8-dimethylthieno[3,2-e]indol-6-ium-7-yl)penta-2,4-dienylidene]-8,8-dimethylthieno[3,2-e]indole-2,4-disulfonic acid;tris(sulfur trioxide).

What is the SMILES notation for 3-[5-(butylcarbamoyl)-3-methyl-7-sulfo-3-(3-sulfopropyl)-2-[3-[3,3,5-trimethyl-7-sulfo-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]thieno[2,3-g]indol-1-yl]propane-1-sulfonate;3-[(7E)-7-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-2,3,3,4,8,8-hexamethylpyrrolo[2,3-g]indol-6-yl]propane-1-sulfonic acid;(7E)-6-hexyl-7-[(2E,4E)-5-(6-hexyl-8,8-dimethylthieno[3,2-e]indol-6-ium-7-yl)penta-2,4-dienylidene]-8,8-dimethylthieno[3,2-e]indole-2,4-disulfonic acid;tris(sulfur trioxide)?

The canonical SMILES for 3-[5-(butylcarbamoyl)-3-methyl-7-sulfo-3-(3-sulfopropyl)-2-[3-[3,3,5-trimethyl-7-sulfo-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]thieno[2,3-g]indol-1-yl]propane-1-sulfonate;3-[(7E)-7-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-2,3,3,4,8,8-hexamethylpyrrolo[2,3-g]indol-6-yl]propane-1-sulfonic acid;(7E)-6-hexyl-7-[(2E,4E)-5-(6-hexyl-8,8-dimethylthieno[3,2-e]indol-6-ium-7-yl)penta-2,4-dienylidene]-8,8-dimethylthieno[3,2-e]indole-2,4-disulfonic acid;tris(sulfur trioxide) is CC1=Nc2c(c(C)cc3c2C(C)(C)/C(=C\C=C\C=C\C2=[N+](CCCS(=O)(=O)O)c4ccccc4C2(C)C)N3CCCS(=O)(=O)O)C1(C)C.CCCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC)c3ccc4sccc4c3C2(C)C)C(C)(C)c2c1cc(S(=O)(=O)O)c1sc(S(=O)(=O)O)cc21.CCCCNC(=O)c1cc2c(c3cc(S(=O)(=O)O)sc13)N(CCCS(=O)(=O)[O-])C(=CC=CC1=[N+](CCCS(=O)(=O)O)c3c(cc(C)c4sc(S(=O)(=O)O)cc34)C1(C)C)C2(C)CCCS(=O)(=O)O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 3-[5-(butylcarbamoyl)-3-methyl-7-sulfo-3-(3-sulfopropyl)-2-[3-[3,3,5-trimethyl-7-sulfo-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]thieno[2,3-g]indol-1-yl]propane-1-sulfonate;3-[(7E)-7-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-2,3,3,4,8,8-hexamethylpyrrolo[2,3-g]indol-6-yl]propane-1-sulfonic acid;(7E)-6-hexyl-7-[(2E,4E)-5-(6-hexyl-8,8-dimethylthieno[3,2-e]indol-6-ium-7-yl)penta-2,4-dienylidene]-8,8-dimethylthieno[3,2-e]indole-2,4-disulfonic acid;tris(sulfur trioxide)?

The InChIKey is JVTFYBHOKQCEGI-UHFFFAOYSA-P. The full InChI is InChI=1S/C41H51N3O16S7.C41H50N2O6S4.C37H47N3O6S2.3O3S/c1-6-7-15-42-39(45)28-22-30-36(27-24-34(62-38(27)28)67(58,59)60)44(17-11-20-65(52,53)54)32(41(30,5)14-9-18-63(46,47)48)13-8-12-31-40(3,4)29-21-25(2)37-26(23-33(61-37)66(55,56)57)35(29)43(31)16-10-19-64(49,50)51;1-7-9-11-16-23-42-30-20-21-32-28(22-25-50-32)37(30)40(3,4)34(42)18-14-13-15-19-35-41(5,6)38-29-26-36(53(47,48)49)51-39(29)33(52(44,45)46)27-31(38)43(35)24-17-12-10-8-2;1-25-24-29-33(34-32(25)35(3,4)26(2)38-34)37(7,8)31(40(29)21-15-23-48(44,45)46)19-11-9-10-18-30-36(5,6)27-16-12-13-17-28(27)39(30)20-14-22-47(41,42)43;3*1-4(2)3/h8,12-13,21-24H,6-7,9-11,14-20H2,1-5H3,(H5-,42,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60);13-15,18-22,25-27H,7-12,16-17,23-24H2,1-6H3,(H-,44,45,46,47,48,49);9-13,16-19,24H,14-15,20-23H2,1-8H3,(H-,41,42,43,44,45,46);;;/p+2.

What are the key properties of 3-[5-(butylcarbamoyl)-3-methyl-7-sulfo-3-(3-sulfopropyl)-2-[3-[3,3,5-trimethyl-7-sulfo-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]thieno[2,3-g]indol-1-yl]propane-1-sulfonate;3-[(7E)-7-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-2,3,3,4,8,8-hexamethylpyrrolo[2,3-g]indol-6-yl]propane-1-sulfonic acid;(7E)-6-hexyl-7-[(2E,4E)-5-(6-hexyl-8,8-dimethylthieno[3,2-e]indol-6-ium-7-yl)penta-2,4-dienylidene]-8,8-dimethylthieno[3,2-e]indole-2,4-disulfonic acid;tris(sulfur trioxide)?

3-[5-(butylcarbamoyl)-3-methyl-7-sulfo-3-(3-sulfopropyl)-2-[3-[3,3,5-trimethyl-7-sulfo-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]thieno[2,3-g]indol-1-yl]propane-1-sulfonate;3-[(7E)-7-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-2,3,3,4,8,8-hexamethylpyrrolo[2,3-g]indol-6-yl]propane-1-sulfonic acid;(7E)-6-hexyl-7-[(2E,4E)-5-(6-hexyl-8,8-dimethylthieno[3,2-e]indol-6-ium-7-yl)penta-2,4-dienylidene]-8,8-dimethylthieno[3,2-e]indole-2,4-disulfonic acid;tris(sulfur trioxide) has a molecular weight of 2797.60 g/mol, XLogP of 20.96, 46 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(butylcarbamoyl)-3-methyl-7-sulfo-3-(3-sulfopropyl)-2-[3-[3,3,5-trimethyl-7-sulfo-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]thieno[2,3-g]indol-1-yl]propane-1-sulfonate;3-[(7E)-7-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-2,3,3,4,8,8-hexamethylpyrrolo[2,3-g]indol-6-yl]propane-1-sulfonic acid;(7E)-6-hexyl-7-[(2E,4E)-5-(6-hexyl-8,8-dimethylthieno[3,2-e]indol-6-ium-7-yl)penta-2,4-dienylidene]-8,8-dimethylthieno[3,2-e]indole-2,4-disulfonic acid;tris(sulfur trioxide) is sourced from PubChem (CID 160557630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).