(2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoate tetrafluoroborate

C41H48BF4N3O4 — CID 167994911

About (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoate tetrafluoroborate

(2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoate tetrafluoroborate (PubChem CID 167994911) has the molecular formula C41H48BF4N3O4 and a molecular weight of 733.66 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoate tetrafluoroborate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoate tetrafluoroborate
• PubChem CID: 167994911
• Molecular Formula: C41H48BF4N3O4
• Molecular Weight: 733.66 g/mol
• Exact Mass: 733.37
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoate tetrafluoroborate
• SMILES: C[N+]1=C(/C=C/C2=C/C(=C\C=C3/N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.F[B-](F)(F)F
• InChI: InChI=1S/C41H48N3O4.BF4/c1-40(2)31-16-8-10-18-33(31)42(5)35(40)23-21-29-14-13-15-30(28-29)22-24-36-41(3,4)32-17-9-11-19-34(32)43(36)27-12-6-7-20-39(47)48-44-37(45)25-26-38(44)46;2-1(3,4)5/h8-11,16-19,21-24,28H,6-7,12-15,20,25-27H2,1-5H3;/q+1;-1
• InChIKey: MNKUQMKZCXWMOK-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 69.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.66
LogP ≤ 5	9.43
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoate tetrafluoroborate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoate tetrafluoroborate (CID 167994911) is (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoate tetrafluoroborate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoate tetrafluoroborate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoate tetrafluoroborate is C[N+]1=C(/C=C/C2=C/C(=C\C=C3/N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.F[B-](F)(F)F.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoate tetrafluoroborate?

The InChIKey is MNKUQMKZCXWMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N3O4.BF4/c1-40(2)31-16-8-10-18-33(31)42(5)35(40)23-21-29-14-13-15-30(28-29)22-24-36-41(3,4)32-17-9-11-19-34(32)43(36)27-12-6-7-20-39(47)48-44-37(45)25-26-38(44)46;2-1(3,4)5/h8-11,16-19,21-24,28H,6-7,12-15,20,25-27H2,1-5H3;/q+1;-1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoate tetrafluoroborate?

(2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoate tetrafluoroborate has a molecular weight of 733.66 g/mol, XLogP of 9.43, 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-[(2Z)-3,3-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanoate tetrafluoroborate is sourced from PubChem (CID 167994911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).