2-[2-[(3E)-2-(4-carboxypiperidin-1-ium-1-ylidene)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate;[dimethylamino-(2,5-dioxopyrrolidin-1-yl)oxymethylidene]-dimethylazanium;2-[2-[(3E)-3-[(2Z)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-ium-1-ylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate;trifluoroborane;fluoride

C97H120BF4N10O33S8-5 — CID 157102210

About 2-[2-[(3E)-2-(4-carboxypiperidin-1-ium-1-ylidene)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate;[dimethylamino-(2,5-dioxopyrrolidin-1-yl)oxymethylidene]-dimethylazanium;2-[2-[(3E)-3-[(2Z)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-ium-1-ylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate;trifluoroborane;fluoride

2-[2-[(3E)-2-(4-carboxypiperidin-1-ium-1-ylidene)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate;[dimethylamino-(2,5-dioxopyrrolidin-1-yl)oxymethylidene]-dimethylazanium;2-[2-[(3E)-3-[(2Z)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-ium-1-ylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate;trifluoroborane;fluoride (PubChem CID 157102210) has the molecular formula C97H120BF4N10O33S8-5 and a molecular weight of 2297.40 g/mol. Its IUPAC name is 2-[2-[(3E)-2-(4-carboxypiperidin-1-ium-1-ylidene)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate;[dimethylamino-(2,5-dioxopyrrolidin-1-yl)oxymethylidene]-dimethylazanium;2-[2-[(3E)-3-[(2Z)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-ium-1-ylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate;trifluoroborane;fluoride.

Molecular Properties

• Compound Name: 2-[2-[(3E)-2-(4-carboxypiperidin-1-ium-1-ylidene)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate;[dimethylamino-(2,5-dioxopyrrolidin-1-yl)oxymethylidene]-dimethylazanium;2-[2-[(3E)-3-[(2Z)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-ium-1-ylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate;trifluoroborane;fluoride
• PubChem CID: 157102210
• Molecular Formula: C97H120BF4N10O33S8-5
• Molecular Weight: 2297.40 g/mol
• Exact Mass: 2295.58
• IUPAC Name: 2-[2-[(3E)-2-(4-carboxypiperidin-1-ium-1-ylidene)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate;[dimethylamino-(2,5-dioxopyrrolidin-1-yl)oxymethylidene]-dimethylazanium;2-[2-[(3E)-3-[(2Z)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-ium-1-ylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate;trifluoroborane;fluoride
• SMILES: CC1(C)C(=CC=C2CCC/C(=C\C=C3/N(CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)O)cc4C3(C)C)C2=[N+]2CCC(C(=O)O)CC2)N(CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.CC1(C)C(=CC=C2CCC/C(=C\C=C3/N(CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)C2=[N+]2CCC(C(=O)ON3C(=O)CCC3=O)CC2)N(CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.CN(C)C(ON1C(=O)CCC1=O)=[N+](C)C.FB(F)F.[F-]
• InChI: InChI=1S/C46H56N4O16S4.C42H53N3O14S4.C9H16N3O3.BF3.FH/c1-45(2)35-28-33(69(60,61)62)12-14-37(35)48(22-6-26-67(54,55)56)39(45)16-10-30-8-5-9-31(43(30)47-24-20-32(21-25-47)44(53)66-50-41(51)18-19-42(50)52)11-17-40-46(3,4)36-29-34(70(63,64)65)13-15-38(36)49(40)23-7-27-68(57,58)59;1-41(2)33-26-31(62(54,55)56)12-14-35(33)44(20-6-24-60(48,49)50)37(41)16-10-28-8-5-9-29(39(28)43-22-18-30(19-23-43)40(46)47)11-17-38-42(3,4)34-27-32(63(57,58)59)13-15-36(34)45(38)21-7-25-61(51,52)53;1-10(2)9(11(3)4)15-12-7(13)5-6-8(12)14;2-1(3)4;/h10-17,28-29,32H,5-9,18-27H2,1-4H3,(H3-,54,55,56,57,58,59,60,61,62,63,64,65);10-17,26-27,30H,5-9,18-25H2,1-4H3,(H4-,46,47,48,49,50,51,52,53,54,55,56,57,58,59);5-6H2,1-4H3;;1H/q;;+1;;/p-6
• InChIKey: QBUHUCCIRLCFJS-UHFFFAOYSA-H
• XLogP: 5.03
• TPSA: 627.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 35
• Rotatable Bonds: 28
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2297.40
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3E)-2-(4-carboxypiperidin-1-ium-1-ylidene)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate;[dimethylamino-(2,5-dioxopyrrolidin-1-yl)oxymethylidene]-dimethylazanium;2-[2-[(3E)-3-[(2Z)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-ium-1-ylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate;trifluoroborane;fluoride?

The IUPAC name of 2-[2-[(3E)-2-(4-carboxypiperidin-1-ium-1-ylidene)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate;[dimethylamino-(2,5-dioxopyrrolidin-1-yl)oxymethylidene]-dimethylazanium;2-[2-[(3E)-3-[(2Z)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-ium-1-ylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate;trifluoroborane;fluoride (CID 157102210) is 2-[2-[(3E)-2-(4-carboxypiperidin-1-ium-1-ylidene)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate;[dimethylamino-(2,5-dioxopyrrolidin-1-yl)oxymethylidene]-dimethylazanium;2-[2-[(3E)-3-[(2Z)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-ium-1-ylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate;trifluoroborane;fluoride.

What is the SMILES notation for 2-[2-[(3E)-2-(4-carboxypiperidin-1-ium-1-ylidene)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate;[dimethylamino-(2,5-dioxopyrrolidin-1-yl)oxymethylidene]-dimethylazanium;2-[2-[(3E)-3-[(2Z)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-ium-1-ylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate;trifluoroborane;fluoride?

The canonical SMILES for 2-[2-[(3E)-2-(4-carboxypiperidin-1-ium-1-ylidene)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate;[dimethylamino-(2,5-dioxopyrrolidin-1-yl)oxymethylidene]-dimethylazanium;2-[2-[(3E)-3-[(2Z)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-ium-1-ylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate;trifluoroborane;fluoride is CC1(C)C(=CC=C2CCC/C(=C\C=C3/N(CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)O)cc4C3(C)C)C2=[N+]2CCC(C(=O)O)CC2)N(CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.CC1(C)C(=CC=C2CCC/C(=C\C=C3/N(CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)C2=[N+]2CCC(C(=O)ON3C(=O)CCC3=O)CC2)N(CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.CN(C)C(ON1C(=O)CCC1=O)=[N+](C)C.FB(F)F.[F-].

What is the InChIKey of 2-[2-[(3E)-2-(4-carboxypiperidin-1-ium-1-ylidene)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate;[dimethylamino-(2,5-dioxopyrrolidin-1-yl)oxymethylidene]-dimethylazanium;2-[2-[(3E)-3-[(2Z)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-ium-1-ylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate;trifluoroborane;fluoride?

The InChIKey is QBUHUCCIRLCFJS-UHFFFAOYSA-H. The full InChI is InChI=1S/C46H56N4O16S4.C42H53N3O14S4.C9H16N3O3.BF3.FH/c1-45(2)35-28-33(69(60,61)62)12-14-37(35)48(22-6-26-67(54,55)56)39(45)16-10-30-8-5-9-31(43(30)47-24-20-32(21-25-47)44(53)66-50-41(51)18-19-42(50)52)11-17-40-46(3,4)36-29-34(70(63,64)65)13-15-38(36)49(40)23-7-27-68(57,58)59;1-41(2)33-26-31(62(54,55)56)12-14-35(33)44(20-6-24-60(48,49)50)37(41)16-10-28-8-5-9-29(39(28)43-22-18-30(19-23-43)40(46)47)11-17-38-42(3,4)34-27-32(63(57,58)59)13-15-36(34)45(38)21-7-25-61(51,52)53;1-10(2)9(11(3)4)15-12-7(13)5-6-8(12)14;2-1(3)4;/h10-17,28-29,32H,5-9,18-27H2,1-4H3,(H3-,54,55,56,57,58,59,60,61,62,63,64,65);10-17,26-27,30H,5-9,18-25H2,1-4H3,(H4-,46,47,48,49,50,51,52,53,54,55,56,57,58,59);5-6H2,1-4H3;;1H/q;;+1;;/p-6.

What are the key properties of 2-[2-[(3E)-2-(4-carboxypiperidin-1-ium-1-ylidene)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate;[dimethylamino-(2,5-dioxopyrrolidin-1-yl)oxymethylidene]-dimethylazanium;2-[2-[(3E)-3-[(2Z)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-ium-1-ylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate;trifluoroborane;fluoride?

2-[2-[(3E)-2-(4-carboxypiperidin-1-ium-1-ylidene)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate;[dimethylamino-(2,5-dioxopyrrolidin-1-yl)oxymethylidene]-dimethylazanium;2-[2-[(3E)-3-[(2Z)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-ium-1-ylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate;trifluoroborane;fluoride has a molecular weight of 2297.40 g/mol, XLogP of 5.03, 28 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3E)-2-(4-carboxypiperidin-1-ium-1-ylidene)-3-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate;[dimethylamino-(2,5-dioxopyrrolidin-1-yl)oxymethylidene]-dimethylazanium;2-[2-[(3E)-3-[(2Z)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-ium-1-ylidene]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate;trifluoroborane;fluoride is sourced from PubChem (CID 157102210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).