dipotassium;1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate

C37H37K2N4O14S2+ — CID 101003870

About dipotassium;1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate

dipotassium;1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate (PubChem CID 101003870) has the molecular formula C37H37K2N4O14S2+ and a molecular weight of 904.05 g/mol. Its IUPAC name is dipotassium;1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate.

Molecular Properties

• Compound Name: dipotassium;1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
• PubChem CID: 101003870
• Molecular Formula: C37H37K2N4O14S2+
• Molecular Weight: 904.05 g/mol
• Exact Mass: 903.10
• IUPAC Name: dipotassium;1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
• SMILES: CC1(C)C(=CC=CC2=[N+](CCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)N(CCC(=O)ON2C(=O)CCC2=O)c2ccc(S(=O)(=O)[O-])cc21.[K+].[K+]
• InChI: InChI=1S/C37H38N4O14S2.2K/c1-36(2)24-20-22(56(48,49)50)8-10-26(24)38(18-16-34(46)54-40-30(42)12-13-31(40)43)28(36)6-5-7-29-37(3,4)25-21-23(57(51,52)53)9-11-27(25)39(29)19-17-35(47)55-41-32(44)14-15-33(41)45;;/h5-11,20-21H,12-19H2,1-4H3,(H-,48,49,50,51,52,53);;/q;2*+1/p-1
• InChIKey: YVQCQWFQOCSLJU-UHFFFAOYSA-M
• XLogP: -3.89
• TPSA: 248.01 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.05
LogP ≤ 5	-3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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 dipotassium;1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate?

The IUPAC name of dipotassium;1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate (CID 101003870) is dipotassium;1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate.

What is the SMILES notation for dipotassium;1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate?

The canonical SMILES for dipotassium;1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate is CC1(C)C(=CC=CC2=[N+](CCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)N(CCC(=O)ON2C(=O)CCC2=O)c2ccc(S(=O)(=O)[O-])cc21.[K+].[K+].

What is the InChIKey of dipotassium;1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate?

The InChIKey is YVQCQWFQOCSLJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H38N4O14S2.2K/c1-36(2)24-20-22(56(48,49)50)8-10-26(24)38(18-16-34(46)54-40-30(42)12-13-31(40)43)28(36)6-5-7-29-37(3,4)25-21-23(57(51,52)53)9-11-27(25)39(29)19-17-35(47)55-41-32(44)14-15-33(41)45;;/h5-11,20-21H,12-19H2,1-4H3,(H-,48,49,50,51,52,53);;/q;2*+1/p-1.

What are the key properties of dipotassium;1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate?

dipotassium;1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate has a molecular weight of 904.05 g/mol, XLogP of -3.89, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 101003870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).