3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate

C44H55N6O9S+ — CID 59523327

About 3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate

3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate (PubChem CID 59523327) has the molecular formula C44H55N6O9S+ and a molecular weight of 844.02 g/mol. Its IUPAC name is 3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate
• PubChem CID: 59523327
• Molecular Formula: C44H55N6O9S+
• Molecular Weight: 844.02 g/mol
• Exact Mass: 843.37
• IUPAC Name: 3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate
• SMILES: CN1/C(=C/C2=C(NC(CS(=O)(=O)[O-])C(=O)NCC[NH+](C)CCCCCC(=O)ON3C(=O)CCC3=O)/C(=C/C3=[N+](C)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21
• InChI: InChI=1S/C44H54N6O9S/c1-43(2)30-15-10-12-17-33(30)48(6)35(43)25-28-40(29(41(28)54)26-36-44(3,4)31-16-11-13-18-34(31)49(36)7)46-32(27-60(56,57)58)42(55)45-22-24-47(5)23-14-8-9-19-39(53)59-50-37(51)20-21-38(50)52/h10-13,15-18,25-26,32H,8-9,14,19-24,27H2,1-7H3,(H2-,45,46,54,55,56,57,58)/p+1
• InChIKey: BWVFHMHYWFFPJK-UHFFFAOYSA-O
• XLogP: 2.07
• TPSA: 189.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.02
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate?

The IUPAC name of 3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate (CID 59523327) is 3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate?

The canonical SMILES for 3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate is CN1/C(=C/C2=C(NC(CS(=O)(=O)[O-])C(=O)NCC[NH+](C)CCCCCC(=O)ON3C(=O)CCC3=O)/C(=C/C3=[N+](C)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21.

What is the InChIKey of 3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate?

The InChIKey is BWVFHMHYWFFPJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H54N6O9S/c1-43(2)30-15-10-12-17-33(30)48(6)35(43)25-28-40(29(41(28)54)26-36-44(3,4)31-16-11-13-18-34(31)49(36)7)46-32(27-60(56,57)58)42(55)45-22-24-47(5)23-14-8-9-19-39(53)59-50-37(51)20-21-38(50)52/h10-13,15-18,25-26,32H,8-9,14,19-24,27H2,1-7H3,(H2-,45,46,54,55,56,57,58)/p+1.

What are the key properties of 3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate?

3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate has a molecular weight of 844.02 g/mol, XLogP of 2.07, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]ethylamino]-3-oxo-2-[[(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-yl]amino]propane-1-sulfonate is sourced from PubChem (CID 59523327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).