potassium 3-[(2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-6-yl]propane-1-sulfonate

C43H49KN4O14S4 — CID 10306899

About potassium 3-[(2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-6-yl]propane-1-sulfonate

potassium 3-[(2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-6-yl]propane-1-sulfonate (PubChem CID 10306899) has the molecular formula C43H49KN4O14S4 and a molecular weight of 1013.24 g/mol. Its IUPAC name is potassium 3-[(2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-6-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: potassium 3-[(2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-6-yl]propane-1-sulfonate
• PubChem CID: 10306899
• Molecular Formula: C43H49KN4O14S4
• Molecular Weight: 1013.24 g/mol
• Exact Mass: 1012.18
• IUPAC Name: potassium 3-[(2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-6-yl]propane-1-sulfonate
• SMILES: O=C(CCCCCN1/C(=C/C=C/c2sc3cc(CCCS(=O)(=O)[O-])ccc3[n+]2CCCCCC(=O)ON2C(=O)CCC2=O)Sc2cc(CCCS(=O)(=O)[O-])ccc21)ON1C(=O)CCC1=O.[K+]
• InChI: InChI=1S/C43H50N4O14S4.K/c48-36-20-21-37(49)46(36)60-42(52)14-3-1-5-24-44-32-18-16-30(10-8-26-64(54,55)56)28-34(32)62-40(44)12-7-13-41-45(25-6-2-4-15-43(53)61-47-38(50)22-23-39(47)51)33-19-17-31(29-35(33)63-41)11-9-27-65(57,58)59;/h7,12-13,16-19,28-29H,1-6,8-11,14-15,20-27H2,(H-,54,55,56,57,58,59);/q;+1/p-1
• InChIKey: LCENTJYTIWLJDM-UHFFFAOYSA-M
• XLogP: 1.95
• TPSA: 248.88 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.24
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium 3-[(2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-6-yl]propane-1-sulfonate?

The IUPAC name of potassium 3-[(2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-6-yl]propane-1-sulfonate (CID 10306899) is potassium 3-[(2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-6-yl]propane-1-sulfonate.

What is the SMILES notation for potassium 3-[(2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-6-yl]propane-1-sulfonate?

The canonical SMILES for potassium 3-[(2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-6-yl]propane-1-sulfonate is O=C(CCCCCN1/C(=C/C=C/c2sc3cc(CCCS(=O)(=O)[O-])ccc3[n+]2CCCCCC(=O)ON2C(=O)CCC2=O)Sc2cc(CCCS(=O)(=O)[O-])ccc21)ON1C(=O)CCC1=O.[K+].

What is the InChIKey of potassium 3-[(2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-6-yl]propane-1-sulfonate?

The InChIKey is LCENTJYTIWLJDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H50N4O14S4.K/c48-36-20-21-37(49)46(36)60-42(52)14-3-1-5-24-44-32-18-16-30(10-8-26-64(54,55)56)28-34(32)62-40(44)12-7-13-41-45(25-6-2-4-15-43(53)61-47-38(50)22-23-39(47)51)33-19-17-31(29-35(33)63-41)11-9-27-65(57,58)59;/h7,12-13,16-19,28-29H,1-6,8-11,14-15,20-27H2,(H-,54,55,56,57,58,59);/q;+1/p-1.

What are the key properties of potassium 3-[(2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-6-yl]propane-1-sulfonate?

potassium 3-[(2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-6-yl]propane-1-sulfonate has a molecular weight of 1013.24 g/mol, XLogP of 1.95, 24 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 3-[(2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-6-yl]propane-1-sulfonate is sourced from PubChem (CID 10306899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).