tetrapotassium;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(3-ethyl-1,1,6-trimethyl-8-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate

C82H90K4N6O20S4+2 — CID 158796988

About tetrapotassium;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(3-ethyl-1,1,6-trimethyl-8-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate

tetrapotassium;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(3-ethyl-1,1,6-trimethyl-8-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate (PubChem CID 158796988) has the molecular formula C82H90K4N6O20S4+2 and a molecular weight of 1764.30 g/mol. Its IUPAC name is tetrapotassium;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(3-ethyl-1,1,6-trimethyl-8-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate.

Molecular Properties

• Compound Name: tetrapotassium;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(3-ethyl-1,1,6-trimethyl-8-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate
• PubChem CID: 158796988
• Molecular Formula: C82H90K4N6O20S4+2
• Molecular Weight: 1764.30 g/mol
• Exact Mass: 1762.36
• IUPAC Name: tetrapotassium;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(3-ethyl-1,1,6-trimethyl-8-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate
• SMILES: CCN1C(=CC=CC2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(C)ccc21.CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)C(C)(C)c2c1ccc1c(C)cc(S(=O)(=O)[O-])cc21.[K+].[K+].[K+].[K+]
• InChI: InChI=1S/C46H49N3O13S3.C36H43N3O7S.4K/c1-7-47-35-19-17-31-28(2)24-29(63(53,54)55)25-33(31)43(35)45(3,4)38(47)14-10-8-11-15-39-46(5,6)44-34-26-30(64(56,57)58)27-37(65(59,60)61)32(34)18-20-36(44)48(39)23-13-9-12-16-42(52)62-49-40(50)21-22-41(49)51;1-7-37-28-17-15-24(2)22-26(28)35(3,4)30(37)12-11-13-31-36(5,6)27-23-25(47(43,44)45)16-18-29(27)38(31)21-10-8-9-14-34(42)46-39-32(40)19-20-33(39)41;;;;/h8,10-11,14-15,17-20,24-27H,7,9,12-13,16,21-23H2,1-6H3,(H2-,53,54,55,56,57,58,59,60,61);11-13,15-18,22-23H,7-10,14,19-21H2,1-6H3;;;;/q;;4*+1/p-2
• InChIKey: ISZGEVRWMXDZTC-UHFFFAOYSA-L
• XLogP: 0.09
• TPSA: 368.66 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1764.30
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrapotassium;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(3-ethyl-1,1,6-trimethyl-8-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate?

The IUPAC name of tetrapotassium;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(3-ethyl-1,1,6-trimethyl-8-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate (CID 158796988) is tetrapotassium;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(3-ethyl-1,1,6-trimethyl-8-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate.

What is the SMILES notation for tetrapotassium;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(3-ethyl-1,1,6-trimethyl-8-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate?

The canonical SMILES for tetrapotassium;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(3-ethyl-1,1,6-trimethyl-8-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate is CCN1C(=CC=CC2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(C)ccc21.CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)C(C)(C)c2c1ccc1c(C)cc(S(=O)(=O)[O-])cc21.[K+].[K+].[K+].[K+].

What is the InChIKey of tetrapotassium;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(3-ethyl-1,1,6-trimethyl-8-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate?

The InChIKey is ISZGEVRWMXDZTC-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H49N3O13S3.C36H43N3O7S.4K/c1-7-47-35-19-17-31-28(2)24-29(63(53,54)55)25-33(31)43(35)45(3,4)38(47)14-10-8-11-15-39-46(5,6)44-34-26-30(64(56,57)58)27-37(65(59,60)61)32(34)18-20-36(44)48(39)23-13-9-12-16-42(52)62-49-40(50)21-22-41(49)51;1-7-37-28-17-15-24(2)22-26(28)35(3,4)30(37)12-11-13-31-36(5,6)27-23-25(47(43,44)45)16-18-29(27)38(31)21-10-8-9-14-34(42)46-39-32(40)19-20-33(39)41;;;;/h8,10-11,14-15,17-20,24-27H,7,9,12-13,16,21-23H2,1-6H3,(H2-,53,54,55,56,57,58,59,60,61);11-13,15-18,22-23H,7-10,14,19-21H2,1-6H3;;;;/q;;4*+1/p-2.

What are the key properties of tetrapotassium;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(3-ethyl-1,1,6-trimethyl-8-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate?

tetrapotassium;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(3-ethyl-1,1,6-trimethyl-8-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate has a molecular weight of 1764.30 g/mol, XLogP of 0.09, 25 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tetrapotassium;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(3-ethyl-1,1,6-trimethyl-8-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate is sourced from PubChem (CID 158796988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).