(2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate;trimethylazanium

C40H53N4O7S+ — CID 123269524

About (2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate;trimethylazanium

(2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate;trimethylazanium (PubChem CID 123269524) has the molecular formula C40H53N4O7S+ and a molecular weight of 733.95 g/mol. Its IUPAC name is (2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate;trimethylazanium.

Molecular Properties

• Compound Name: (2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate;trimethylazanium
• PubChem CID: 123269524
• Molecular Formula: C40H53N4O7S+
• Molecular Weight: 733.95 g/mol
• Exact Mass: 733.36
• IUPAC Name: (2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate;trimethylazanium
• SMILES: C[NH+](C)C.Cc1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C1\N(C)c3ccc(S(=O)(=O)[O-])cc3C1(C)CCCCCC(=O)ON1C(=O)CCC1=O)=[N+]2C
• InChI: InChI=1S/C37H43N3O7S.C3H9N/c1-25-16-18-29-27(23-25)36(2,3)31(38(29)5)13-9-7-10-14-32-37(4,28-24-26(48(44,45)46)17-19-30(28)39(32)6)22-12-8-11-15-35(43)47-40-33(41)20-21-34(40)42;1-4(2)3/h7,9-10,13-14,16-19,23-24H,8,11-12,15,20-22H2,1-6H3;1-3H3/p+1
• InChIKey: FGSQMWQBPOLBSR-UHFFFAOYSA-O
• XLogP: 4.63
• TPSA: 131.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.95
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate;trimethylazanium?

The IUPAC name of (2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate;trimethylazanium (CID 123269524) is (2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate;trimethylazanium.

What is the SMILES notation for (2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate;trimethylazanium?

The canonical SMILES for (2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate;trimethylazanium is C[NH+](C)C.Cc1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C1\N(C)c3ccc(S(=O)(=O)[O-])cc3C1(C)CCCCCC(=O)ON1C(=O)CCC1=O)=[N+]2C.

What is the InChIKey of (2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate;trimethylazanium?

The InChIKey is FGSQMWQBPOLBSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H43N3O7S.C3H9N/c1-25-16-18-29-27(23-25)36(2,3)31(38(29)5)13-9-7-10-14-32-37(4,28-24-26(48(44,45)46)17-19-30(28)39(32)6)22-12-8-11-15-35(43)47-40-33(41)20-21-34(40)42;1-4(2)3/h7,9-10,13-14,16-19,23-24H,8,11-12,15,20-22H2,1-6H3;1-3H3/p+1.

What are the key properties of (2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate;trimethylazanium?

(2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate;trimethylazanium has a molecular weight of 733.95 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate;trimethylazanium is sourced from PubChem (CID 123269524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).