(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(2E,4Z)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate tetrafluoroborate

C36H42BF4N3O4 — CID 175667432

About (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(2E,4Z)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate tetrafluoroborate

(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(2E,4Z)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate tetrafluoroborate (PubChem CID 175667432) has the molecular formula C36H42BF4N3O4 and a molecular weight of 667.55 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(2E,4Z)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate tetrafluoroborate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(2E,4Z)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate tetrafluoroborate
• PubChem CID: 175667432
• Molecular Formula: C36H42BF4N3O4
• Molecular Weight: 667.55 g/mol
• Exact Mass: 667.32
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(2E,4Z)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate tetrafluoroborate
• SMILES: C[N+]1=C(/C=C\C=C\C=C2\N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.F[B-](F)(F)F
• InChI: InChI=1S/C36H42N3O4.BF4/c1-35(2)26-16-11-13-18-28(26)37(5)30(35)20-8-6-9-21-31-36(3,4)27-17-12-14-19-29(27)38(31)25-15-7-10-22-34(42)43-39-32(40)23-24-33(39)41;2-1(3,4)5/h6,8-9,11-14,16-21H,7,10,15,22-25H2,1-5H3;/q+1;-1
• InChIKey: LWGOCTDPEVJNTC-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 69.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.55
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(2E,4Z)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate tetrafluoroborate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(2E,4Z)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate tetrafluoroborate (CID 175667432) is (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(2E,4Z)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate tetrafluoroborate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(2E,4Z)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate tetrafluoroborate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(2E,4Z)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate tetrafluoroborate is C[N+]1=C(/C=C\C=C\C=C2\N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.F[B-](F)(F)F.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(2E,4Z)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate tetrafluoroborate?

The InChIKey is LWGOCTDPEVJNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N3O4.BF4/c1-35(2)26-16-11-13-18-28(26)37(5)30(35)20-8-6-9-21-31-36(3,4)27-17-12-14-19-29(27)38(31)25-15-7-10-22-34(42)43-39-32(40)23-24-33(39)41;2-1(3,4)5/h6,8-9,11-14,16-21H,7,10,15,22-25H2,1-5H3;/q+1;-1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(2E,4Z)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate tetrafluoroborate?

(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(2E,4Z)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate tetrafluoroborate has a molecular weight of 667.55 g/mol, XLogP of 7.95, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(2E,4Z)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate tetrafluoroborate is sourced from PubChem (CID 175667432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).