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

C43H59N4O7S+ — CID 123280969

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

(2Z)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate;triethylazanium (PubChem CID 123280969) has the molecular formula C43H59N4O7S+ and a molecular weight of 776.03 g/mol. Its IUPAC name is (2Z)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate;triethylazanium.

Molecular Properties

• Compound Name: (2Z)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate;triethylazanium
• PubChem CID: 123280969
• Molecular Formula: C43H59N4O7S+
• Molecular Weight: 776.03 g/mol
• Exact Mass: 775.41
• IUPAC Name: (2Z)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate;triethylazanium
• SMILES: CC[NH+](CC)CC.Cc1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C1\N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)[O-])cc3C1(C)C)=[N+]2C
• InChI: InChI=1S/C37H43N3O7S.C6H15N/c1-25-16-18-29-27(23-25)36(2,3)31(38(29)6)13-9-7-10-14-32-37(4,5)28-24-26(48(44,45)46)17-19-30(28)39(32)22-12-8-11-15-35(43)47-40-33(41)20-21-34(40)42;1-4-7(5-2)6-3/h7,9-10,13-14,16-19,23-24H,8,11-12,15,20-22H2,1-6H3;4-6H2,1-3H3/p+1
• InChIKey: ATHJXHNXMZTSTF-UHFFFAOYSA-O
• XLogP: 5.80
• TPSA: 131.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.03
LogP ≤ 5	5.80
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)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate;triethylazanium?

The IUPAC name of (2Z)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate;triethylazanium (CID 123280969) is (2Z)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate;triethylazanium.

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

The canonical SMILES for (2Z)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate;triethylazanium is CC[NH+](CC)CC.Cc1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C1\N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)[O-])cc3C1(C)C)=[N+]2C.

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

The InChIKey is ATHJXHNXMZTSTF-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H43N3O7S.C6H15N/c1-25-16-18-29-27(23-25)36(2,3)31(38(29)6)13-9-7-10-14-32-37(4,5)28-24-26(48(44,45)46)17-19-30(28)39(32)22-12-8-11-15-35(43)47-40-33(41)20-21-34(40)42;1-4-7(5-2)6-3/h7,9-10,13-14,16-19,23-24H,8,11-12,15,20-22H2,1-6H3;4-6H2,1-3H3/p+1.

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

(2Z)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate;triethylazanium has a molecular weight of 776.03 g/mol, XLogP of 5.80, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate;triethylazanium is sourced from PubChem (CID 123280969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).